CID 135499659

6-[(2z)-2-(4-chloro-2-nitro-phenyl)imino-4-oxo-thiazolidin-5-yl]hexanoic acid

Structural Information

Molecular Formula
C15H16ClN3O5S
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])N=C2NC(=O)C(S2)CCCCCC(=O)O
InChI
InChI=1S/C15H16ClN3O5S/c16-9-6-7-10(11(8-9)19(23)24)17-15-18-14(22)12(25-15)4-2-1-3-5-13(20)21/h6-8,12H,1-5H2,(H,20,21)(H,17,18,22)
InChIKey
UOUZEZUEHHNGGQ-UHFFFAOYSA-N
Compound name
6-[2-(4-chloro-2-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.04993 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05721 186.4
[M+Na]+ 408.03915 190.9
[M-H]- 384.04265 190.1
[M+NH4]+ 403.08375 197.6
[M+K]+ 424.01309 180.8
[M+H-H2O]+ 368.04719 184.3
[M+HCOO]- 430.04813 197.8
[M+CH3COO]- 444.06378 207.5
[M+Na-2H]- 406.02460 185.5
[M]+ 385.04938 186.9
[M]- 385.05048 186.9
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.