CID 2139176

618077-06-8

Structural Information

Molecular Formula
C22H18ClN3O3S2
SMILES
CC(C)N1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=CC=C4Cl)/SC1=S
InChI
InChI=1S/C22H18ClN3O3S2/c1-12(2)26-21(29)19(31-22(26)30)18-13-7-3-6-10-16(13)25(20(18)28)11-17(27)24-15-9-5-4-8-14(15)23/h3-10,12H,11H2,1-2H3,(H,24,27)/b19-18-
InChIKey
ZRGWOTDHKNWBGB-HNENSFHCSA-N
Compound name
N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.04782 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.05510 212.0
[M+Na]+ 494.03704 221.3
[M-H]- 470.04054 220.8
[M+NH4]+ 489.08164 224.0
[M+K]+ 510.01098 213.2
[M+H-H2O]+ 454.04508 206.9
[M+HCOO]- 516.04602 215.5
[M+CH3COO]- 530.06167 220.2
[M+Na-2H]- 492.02249 204.1
[M]+ 471.04727 216.5
[M]- 471.04837 216.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.