CID 6479429

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

Structural Information

Molecular Formula
C22H21NO3S
SMILES
CC1=CC=C(C=C1)N2/C(=C\C=C(C)C3=CC=CC=C3)/SC(C2=O)CC(=O)O
InChI
InChI=1S/C22H21NO3S/c1-15-8-11-18(12-9-15)23-20(27-19(22(23)26)14-21(24)25)13-10-16(2)17-6-4-3-5-7-17/h3-13,19H,14H2,1-2H3,(H,24,25)/b16-10?,20-13+
InChIKey
HUIBWVODQPTFHU-FSWJUVLBSA-N
Compound name
2-[(2E)-3-(4-methylphenyl)-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

379.1242 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.13148 192.0
[M+Na]+ 402.11342 198.1
[M-H]- 378.11692 199.0
[M+NH4]+ 397.15802 204.0
[M+K]+ 418.08736 191.2
[M+H-H2O]+ 362.12146 184.0
[M+HCOO]- 424.12240 204.6
[M+CH3COO]- 438.13805 214.3
[M+Na-2H]- 400.09887 186.0
[M]+ 379.12365 192.1
[M]- 379.12475 192.1
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.