CID 135499650

4-[(2e)-2-(4-chloro-2-nitro-phenyl)imino-4-oxo-thiazolidin-5-yl]butanoic acid

Structural Information

Molecular Formula
C13H12ClN3O5S
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])N=C2NC(=O)C(S2)CCCC(=O)O
InChI
InChI=1S/C13H12ClN3O5S/c14-7-4-5-8(9(6-7)17(21)22)15-13-16-12(20)10(23-13)2-1-3-11(18)19/h4-6,10H,1-3H2,(H,18,19)(H,15,16,20)
InChIKey
MMGITZWXLWUXDS-UHFFFAOYSA-N
Compound name
4-[2-(4-chloro-2-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

357.01862 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.02590 177.6
[M+Na]+ 380.00784 182.9
[M-H]- 356.01134 181.6
[M+NH4]+ 375.05244 189.8
[M+K]+ 395.98178 173.2
[M+H-H2O]+ 340.01588 175.8
[M+HCOO]- 402.01682 189.5
[M+CH3COO]- 416.03247 201.6
[M+Na-2H]- 377.99329 177.5
[M]+ 357.01807 177.3
[M]- 357.01917 177.3
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.