CID 5904683

Nsc657440

Structural Information

Molecular Formula
C21H17N2O3S2
SMILES
COC1=CC=CC=C1/C=C\2/C(=O)[N+]3=C(S2)SC=C3CC(=O)NC4=CC=CC=C4
InChI
InChI=1S/C21H16N2O3S2/c1-26-17-10-6-5-7-14(17)11-18-20(25)23-16(13-27-21(23)28-18)12-19(24)22-15-8-3-2-4-9-15/h2-11,13H,12H2,1H3/p+1/b18-11-
InChIKey
LRADDFJRTSOYJF-WQRHYEAKSA-O
Compound name
2-[(6Z)-6-[(2-methoxyphenyl)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

409.06805 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.07533 197.1
[M+Na]+ 432.05727 205.5
[M-H]- 408.06077 207.2
[M+NH4]+ 427.10187 211.3
[M+K]+ 448.03121 193.4
[M+H-H2O]+ 392.06531 193.2
[M+HCOO]- 454.06625 210.0
[M+CH3COO]- 468.08190 212.9
[M+Na-2H]- 430.04272 196.9
[M]+ 409.06750 200.2
[M]- 409.06860 200.2
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.