CID 5467781

Nsc659102

Structural Information

Molecular Formula
C20H14ClN2O2S2
SMILES
C1=CC=C(C=C1)NC(=O)CC2=CSC3=[N+]2C(=O)/C(=C/C4=CC=C(C=C4)Cl)/S3
InChI
InChI=1S/C20H13ClN2O2S2/c21-14-8-6-13(7-9-14)10-17-19(25)23-16(12-26-20(23)27-17)11-18(24)22-15-4-2-1-3-5-15/h1-10,12H,11H2/p+1/b17-10-
InChIKey
JSDLDGCJKBHXFO-YVLHZVERSA-O
Compound name
2-[(6Z)-6-[(4-chlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-yl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.01852 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.02580 197.4
[M+Na]+ 436.00774 207.0
[M-H]- 412.01124 207.6
[M+NH4]+ 431.05234 212.4
[M+K]+ 451.98168 193.6
[M+H-H2O]+ 396.01578 194.4
[M+HCOO]- 458.01672 205.9
[M+CH3COO]- 472.03237 211.5
[M+Na-2H]- 433.99319 196.6
[M]+ 413.01797 200.9
[M]- 413.01907 200.9
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.