CID 1641219

2-chloro-n-(5-{4-nitrobenzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)benzamide

Structural Information

Molecular Formula
C17H10ClN3O4S2
SMILES
C1=CC=C(C(=C1)C(=O)NN2C(=O)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/SC2=S)Cl
InChI
InChI=1S/C17H10ClN3O4S2/c18-13-4-2-1-3-12(13)15(22)19-20-16(23)14(27-17(20)26)9-10-5-7-11(8-6-10)21(24)25/h1-9H,(H,19,22)/b14-9-
InChIKey
HNMXQYYOCJSENB-ZROIWOOFSA-N
Compound name
2-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.98013 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.98741 194.1
[M+Na]+ 441.96935 200.3
[M-H]- 417.97285 202.2
[M+NH4]+ 437.01395 204.5
[M+K]+ 457.94329 188.0
[M+H-H2O]+ 401.97739 191.5
[M+HCOO]- 463.97833 202.0
[M+CH3COO]- 477.99398 213.7
[M+Na-2H]- 439.95480 193.0
[M]+ 418.97958 193.5
[M]- 418.98068 193.5
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.