CID 6450641

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

Structural Information

Molecular Formula
C19H13F2NO2S
SMILES
C1=CC=C(C(=C1)/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)F)F
InChI
InChI=1S/C19H13F2NO2S/c20-14-8-5-13(6-9-14)19-16(11-18(23)24)25-17(22-19)10-7-12-3-1-2-4-15(12)21/h1-10H,11H2,(H,23,24)/b10-7+
InChIKey
DMRXJEBULXDLQR-JXMROGBWSA-N
Compound name
2-[4-(4-fluorophenyl)-2-[(E)-2-(2-fluorophenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.0635 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.07078 180.1
[M+Na]+ 380.05272 189.7
[M-H]- 356.05622 185.5
[M+NH4]+ 375.09732 193.3
[M+K]+ 396.02666 182.0
[M+H-H2O]+ 340.06076 170.3
[M+HCOO]- 402.06170 194.9
[M+CH3COO]- 416.07735 209.1
[M+Na-2H]- 378.03817 177.0
[M]+ 357.06295 180.6
[M]- 357.06405 180.6
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.