CID 135499649

4-[(2e)-2-(4-nitrophenyl)imino-4-oxo-thiazolidin-5-yl]butanoic acid

Structural Information

Molecular Formula
C13H13N3O5S
SMILES
C1=CC(=CC=C1N=C2NC(=O)C(S2)CCCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H13N3O5S/c17-11(18)3-1-2-10-12(19)15-13(22-10)14-8-4-6-9(7-5-8)16(20)21/h4-7,10H,1-3H2,(H,17,18)(H,14,15,19)
InChIKey
NRPQVRAVIPNETB-UHFFFAOYSA-N
Compound name
4-[2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.0576 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.06488 170.2
[M+Na]+ 346.04682 174.5
[M-H]- 322.05032 174.1
[M+NH4]+ 341.09142 182.8
[M+K]+ 362.02076 166.1
[M+H-H2O]+ 306.05486 167.1
[M+HCOO]- 368.05580 186.8
[M+CH3COO]- 382.07145 196.6
[M+Na-2H]- 344.03227 171.3
[M]+ 323.05705 167.6
[M]- 323.05815 167.6
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.