PubChemLite - 354795-49-6 (C23H17ClN4OS2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC4=NC5=CC=CC=C5N4)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C23H17ClN4OS2/c24-13-8-10-14(11-9-13)28-22(29)20-15-4-3-7-18(15)31-21(20)27-23(28)30-12-19-25-16-5-1-2-6-17(16)26-19/h1-2,5-6,8-11H,3-4,7,12H2,(H,25,26)

InChIKey

FMHXRQUZRMFNGW-UHFFFAOYSA-N

Compound name

10-(1H-benzimidazol-2-ylmethylsulfanyl)-11-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

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]+	465.06050	205.5
[M+Na]+	487.04244	221.8
[M-H]-	463.04594	214.9
[M+NH4]+	482.08704	219.7
[M+K]+	503.01638	212.9
[M+H-H2O]+	447.05048	200.8
[M+HCOO]-	509.05142	212.0
[M+CH3COO]-	523.06707	216.0
[M+Na-2H]-	485.02789	202.6
[M]+	464.05267	215.8
[M]-	464.05377	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.06050

205.5

[M+Na]+

487.04244

221.8

[M-H]-

463.04594

214.9

[M+NH4]+

482.08704

219.7

[M+K]+

503.01638

212.9

[M+H-H2O]+

447.05048

200.8

[M+HCOO]-

509.05142

212.0

[M+CH3COO]-

523.06707

216.0

[M+Na-2H]-

485.02789

202.6

[M]+

464.05267

215.8

[M]-

464.05377

215.8

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

354795-49-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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