PubChemLite - 132418-62-3 (C23H20ClN7O2S3)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NS(=O)(=O)C5=CC=CN5)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C23H20ClN7O2S3/c1-13-27-28-18-11-26-21(14-5-2-3-6-16(14)24)20-15-8-10-30(12-17(15)35-22(20)31(13)18)23(34)29-36(32,33)19-7-4-9-25-19/h2-7,9,25H,8,10-12H2,1H3,(H,29,34)

InChIKey

ZHYQLYYBVSIJCC-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-(1H-pyrrol-2-ylsulfonyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

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]+	558.06018	228.4
[M+Na]+	580.04212	240.8
[M-H]-	556.04562	235.4
[M+NH4]+	575.08672	235.6
[M+K]+	596.01606	237.0
[M+H-H2O]+	540.05016	223.3
[M+HCOO]-	602.05110	225.1
[M+CH3COO]-	616.06675	234.3
[M+Na-2H]-	578.02757	225.8
[M]+	557.05235	231.6
[M]-	557.05345	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.06018

228.4

[M+Na]+

580.04212

240.8

[M-H]-

556.04562

235.4

[M+NH4]+

575.08672

235.6

[M+K]+

596.01606

237.0

[M+H-H2O]+

540.05016

223.3

[M+HCOO]-

602.05110

225.1

[M+CH3COO]-

616.06675

234.3

[M+Na-2H]-

578.02757

225.8

[M]+

557.05235

231.6

[M]-

557.05345

231.6

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

132418-62-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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