CID 6479430

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

Structural Information

Molecular Formula
C16H17NO3S
SMILES
CCC(=C/C=C/1\NC(=O)C(S1)CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C16H17NO3S/c1-2-11(12-6-4-3-5-7-12)8-9-14-17-16(20)13(21-14)10-15(18)19/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)/b11-8?,14-9+
InChIKey
NEEBVXBICAMWQA-MMBCCGJPSA-N
Compound name
2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.09293 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10021 172.3
[M+Na]+ 326.08215 177.6
[M-H]- 302.08565 174.5
[M+NH4]+ 321.12675 186.6
[M+K]+ 342.05609 171.5
[M+H-H2O]+ 286.09019 165.7
[M+HCOO]- 348.09113 183.9
[M+CH3COO]- 362.10678 195.5
[M+Na-2H]- 324.06760 167.7
[M]+ 303.09238 170.2
[M]- 303.09348 170.2
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.