PubChemLite - 91663-73-9 (C21H22BrClN6S2)

Structural Information

Molecular Formula

SMILES

CSCCN1CCN(CC1)C2=NN=C3N2C4=C(C=C(S4)Br)C(=NC3)C5=CC=CC=C5Cl

InChI

InChI=1S/C21H22BrClN6S2/c1-30-11-10-27-6-8-28(9-7-27)21-26-25-18-13-24-19(14-4-2-3-5-16(14)23)15-12-17(22)31-20(15)29(18)21/h2-5,12H,6-11,13H2,1H3

InChIKey

CTDPRWDUCNFUFK-UHFFFAOYSA-N

Compound name

4-bromo-7-(2-chlorophenyl)-13-[4-(2-methylsulfanylethyl)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]+	537.02918	195.0
[M+Na]+	559.01112	210.6
[M-H]-	535.01462	203.8
[M+NH4]+	554.05572	205.7
[M+K]+	574.98506	200.1
[M+H-H2O]+	519.01916	192.9
[M+HCOO]-	581.02010	196.0
[M+CH3COO]-	595.03575	205.3
[M+Na-2H]-	556.99657	193.4
[M]+	536.02135	215.2
[M]-	536.02245	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.02918

195.0

[M+Na]+

559.01112

210.6

[M-H]-

535.01462

203.8

[M+NH4]+

554.05572

205.7

[M+K]+

574.98506

200.1

[M+H-H2O]+

519.01916

192.9

[M+HCOO]-

581.02010

196.0

[M+CH3COO]-

595.03575

205.3

[M+Na-2H]-

556.99657

193.4

[M]+

536.02135

215.2

[M]-

536.02245

215.2

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

91663-73-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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