PubChemLite - 6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 2-bromo-4-(2-chlorophenyl)-9-(4-(2-phenylthioethyl)-1-piperazinyl)-, monomethanesulfonate (C26H24BrClN6S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCSC2=CC=CC=C2)C3=NN=C4N3C5=C(C=C(S5)Br)C(=NC4)C6=CC=CC=C6Cl

InChI

InChI=1S/C26H24BrClN6S2/c27-22-16-20-24(19-8-4-5-9-21(19)28)29-17-23-30-31-26(34(23)25(20)36-22)33-12-10-32(11-13-33)14-15-35-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2

InChIKey

ZMLYASPMKHUALR-UHFFFAOYSA-N

Compound name

4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenylsulfanylethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	599.04488	210.9
[M+Na]+	621.02682	225.7
[M-H]-	597.03032	221.9
[M+NH4]+	616.07142	218.9
[M+K]+	637.00076	214.9
[M+H-H2O]+	581.03486	208.5
[M+HCOO]-	643.03580	211.8
[M+CH3COO]-	657.05145	220.0
[M+Na-2H]-	619.01227	209.1
[M]+	598.03705	230.2
[M]-	598.03815	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.04488

210.9

[M+Na]+

621.02682

225.7

[M-H]-

597.03032

221.9

[M+NH4]+

616.07142

218.9

[M+K]+

637.00076

214.9

[M+H-H2O]+

581.03486

208.5

[M+HCOO]-

643.03580

211.8

[M+CH3COO]-

657.05145

220.0

[M+Na-2H]-

619.01227

209.1

[M]+

598.03705

230.2

[M]-

598.03815

230.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 2-bromo-4-(2-chlorophenyl)-9-(4-(2-phenylthioethyl)-1-piperazinyl)-, monomethanesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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