CID 6450644

2-(2-(2-fluorophenyl)ethenyl)-4-(4-methylphenyl)-5-thiazoleacetic acid

Structural Information

Molecular Formula
C20H16FNO2S
SMILES
CC1=CC=C(C=C1)C2=C(SC(=N2)/C=C/C3=CC=CC=C3F)CC(=O)O
InChI
InChI=1S/C20H16FNO2S/c1-13-6-8-15(9-7-13)20-17(12-19(23)24)25-18(22-20)11-10-14-4-2-3-5-16(14)21/h2-11H,12H2,1H3,(H,23,24)/b11-10+
InChIKey
URAHSARPLNMGTH-ZHACJKMWSA-N
Compound name
2-[2-[(E)-2-(2-fluorophenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.0886 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09588 182.0
[M+Na]+ 376.07782 191.2
[M-H]- 352.08132 188.7
[M+NH4]+ 371.12242 195.5
[M+K]+ 392.05176 183.7
[M+H-H2O]+ 336.08586 173.1
[M+HCOO]- 398.08680 197.6
[M+CH3COO]- 412.10245 209.4
[M+Na-2H]- 374.06327 179.0
[M]+ 353.08805 183.9
[M]- 353.08915 183.9
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.