PubChemLite - 6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 2-bromo-4-(2-chlorophenyl)-9-(4-(3-methoxypropyl)-1-piperazinyl)-, monomethanesulfonate (C22H24BrClN6OS)

Structural Information

Molecular Formula

SMILES

COCCCN1CCN(CC1)C2=NN=C3N2C4=C(C=C(S4)Br)C(=NC3)C5=CC=CC=C5Cl

InChI

InChI=1S/C22H24BrClN6OS/c1-31-12-4-7-28-8-10-29(11-9-28)22-27-26-19-14-25-20(15-5-2-3-6-17(15)24)16-13-18(23)32-21(16)30(19)22/h2-3,5-6,13H,4,7-12,14H2,1H3

InChIKey

DNGSMWKVABJHOC-UHFFFAOYSA-N

Compound name

4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)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]+	535.06768	204.6
[M+Na]+	557.04962	218.8
[M-H]-	533.05312	213.3
[M+NH4]+	552.09422	214.3
[M+K]+	573.02356	208.7
[M+H-H2O]+	517.05766	200.0
[M+HCOO]-	579.05860	208.9
[M+CH3COO]-	593.07425	214.3
[M+Na-2H]-	555.03507	203.0
[M]+	534.05985	225.2
[M]-	534.06095	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.06768

204.6

[M+Na]+

557.04962

218.8

[M-H]-

533.05312

213.3

[M+NH4]+

552.09422

214.3

[M+K]+

573.02356

208.7

[M+H-H2O]+

517.05766

200.0

[M+HCOO]-

579.05860

208.9

[M+CH3COO]-

593.07425

214.3

[M+Na-2H]-

555.03507

203.0

[M]+

534.05985

225.2

[M]-

534.06095

225.2

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-(3-methoxypropyl)-1-piperazinyl)-, monomethanesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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