CID 6450639

4-(4-methylphenyl)-2-(2-phenylethenyl)-5-thiazoleacetic acid

Structural Information

Molecular Formula
C20H17NO2S
SMILES
CC1=CC=C(C=C1)C2=C(SC(=N2)/C=C/C3=CC=CC=C3)CC(=O)O
InChI
InChI=1S/C20H17NO2S/c1-14-7-10-16(11-8-14)20-17(13-19(22)23)24-18(21-20)12-9-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,22,23)/b12-9+
InChIKey
KTTVKFNPXZDFIY-FMIVXFBMSA-N
Compound name
2-[4-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.098 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.10528 179.7
[M+Na]+ 358.08722 188.1
[M-H]- 334.09072 187.5
[M+NH4]+ 353.13182 193.7
[M+K]+ 374.06116 181.0
[M+H-H2O]+ 318.09526 171.6
[M+HCOO]- 380.09620 196.4
[M+CH3COO]- 394.11185 190.5
[M+Na-2H]- 356.07267 177.9
[M]+ 335.09745 182.1
[M]- 335.09855 182.1
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.