CID 6479428

2-[(2e)-4-oxo-2-(3-phenylbut-2-enylidene)thiazolidin-5-yl]acetic acid

Structural Information

Molecular Formula
C15H15NO3S
SMILES
CC(=C/C=C/1\NC(=O)C(S1)CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C15H15NO3S/c1-10(11-5-3-2-4-6-11)7-8-13-16-15(19)12(20-13)9-14(17)18/h2-8,12H,9H2,1H3,(H,16,19)(H,17,18)/b10-7?,13-8+
InChIKey
DPDSUIAXLIHYOO-NVCCEWIFSA-N
Compound name
2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.07727 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08455 168.0
[M+Na]+ 312.06649 173.8
[M-H]- 288.06999 170.4
[M+NH4]+ 307.11109 182.9
[M+K]+ 328.04043 167.9
[M+H-H2O]+ 272.07453 161.5
[M+HCOO]- 334.07547 179.9
[M+CH3COO]- 348.09112 192.6
[M+Na-2H]- 310.05194 163.8
[M]+ 289.07672 165.5
[M]- 289.07782 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.