PubChemLite - 618432-43-2 (C31H25ClN4O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=C2)NC(=O)CSC3=NC4=C(C5=C(S4)CCC5)C(=O)N3C6=CC=C(C=C6)Cl)C7=CC=CC=C71

InChI

InChI=1S/C31H25ClN4O2S2/c1-2-35-24-8-4-3-6-21(24)23-16-19(12-15-25(23)35)33-27(37)17-39-31-34-29-28(22-7-5-9-26(22)40-29)30(38)36(31)20-13-10-18(32)11-14-20/h3-4,6,8,10-16H,2,5,7,9,17H2,1H3,(H,33,37)

InChIKey

HTPXWTHTCULFIS-UHFFFAOYSA-N

Compound name

2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(9-ethylcarbazol-3-yl)acetamide

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]+	585.11798	236.2
[M+Na]+	607.09992	249.7
[M-H]-	583.10342	248.0
[M+NH4]+	602.14452	247.8
[M+K]+	623.07386	241.5
[M+H-H2O]+	567.10796	231.3
[M+HCOO]-	629.10890	242.4
[M+CH3COO]-	643.12455	244.5
[M+Na-2H]-	605.08537	233.2
[M]+	584.11015	249.3
[M]-	584.11125	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.11798

236.2

[M+Na]+

607.09992

249.7

[M-H]-

583.10342

248.0

[M+NH4]+

602.14452

247.8

[M+K]+

623.07386

241.5

[M+H-H2O]+

567.10796

231.3

[M+HCOO]-

629.10890

242.4

[M+CH3COO]-

643.12455

244.5

[M+Na-2H]-

605.08537

233.2

[M]+

584.11015

249.3

[M]-

584.11125

249.3

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

618432-43-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe