CID 1989228

2-[(4-cyano-3-{[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl}-5-isothiazolyl)sulfanyl]-n-(2-cyanophenyl)acetamide

Structural Information

Molecular Formula
C22H14N6O2S3
SMILES
C1=CC=C(C(=C1)C#N)NC(=O)CSC2=C(C(=NS2)SCC(=O)NC3=CC=CC=C3C#N)C#N
InChI
InChI=1S/C22H14N6O2S3/c23-9-14-5-1-3-7-17(14)26-19(29)12-31-21-16(11-25)22(33-28-21)32-13-20(30)27-18-8-4-2-6-15(18)10-24/h1-8H,12-13H2,(H,26,29)(H,27,30)
InChIKey
QWUKDBRVEXVVLR-UHFFFAOYSA-N
Compound name
2-[[4-cyano-3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.03403 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.04131 214.3
[M+Na]+ 513.02325 221.8
[M-H]- 489.02675 218.9
[M+NH4]+ 508.06785 217.6
[M+K]+ 528.99719 217.7
[M+H-H2O]+ 473.03129 200.9
[M+HCOO]- 535.03223 212.4
[M+CH3COO]- 549.04788 214.2
[M+Na-2H]- 511.00870 208.9
[M]+ 490.03348 207.5
[M]- 490.03458 207.5
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.