CID 5467822

Nsc659425

Structural Information

Molecular Formula
C20H14N3O4S2
SMILES
C1=CC=C(C=C1)NC(=O)CC2=CSC3=[N+]2C(=O)/C(=C/C4=CC(=CC=C4)[N+](=O)[O-])/S3
InChI
InChI=1S/C20H13N3O4S2/c24-18(21-14-6-2-1-3-7-14)11-16-12-28-20-22(16)19(25)17(29-20)10-13-5-4-8-15(9-13)23(26)27/h1-10,12H,11H2/p+1/b17-10-
InChIKey
OBPWJOUYMXHKPC-YVLHZVERSA-O
Compound name
2-[(6Z)-6-[(3-nitrophenyl)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

424.04257 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.04985 200.2
[M+Na]+ 447.03179 205.3
[M-H]- 423.03529 209.6
[M+NH4]+ 442.07639 211.7
[M+K]+ 463.00573 189.4
[M+H-H2O]+ 407.03983 199.7
[M+HCOO]- 469.04077 213.0
[M+CH3COO]- 483.05642 209.3
[M+Na-2H]- 445.01724 203.1
[M]+ 424.04202 198.4
[M]- 424.04312 198.4
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.