CID 135499658

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

Structural Information

Molecular Formula
C15H17N3O5S
SMILES
C1=CC(=CC=C1N=C2NC(=O)C(S2)CCCCCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H17N3O5S/c19-13(20)5-3-1-2-4-12-14(21)17-15(24-12)16-10-6-8-11(9-7-10)18(22)23/h6-9,12H,1-5H2,(H,19,20)(H,16,17,21)
InChIKey
KJOZLOWWUQQNNY-UHFFFAOYSA-N
Compound name
6-[2-(4-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

351.0889 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.09618 179.1
[M+Na]+ 374.07812 182.5
[M-H]- 350.08162 182.5
[M+NH4]+ 369.12272 190.5
[M+K]+ 390.05206 173.6
[M+H-H2O]+ 334.08616 175.6
[M+HCOO]- 396.08710 195.0
[M+CH3COO]- 410.10275 202.6
[M+Na-2H]- 372.06357 179.3
[M]+ 351.08835 177.1
[M]- 351.08945 177.1
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.