CID 16227879

17969-63-0

Structural Information

Molecular Formula
C12H8F3NO2S
SMILES
C1=CC(=CC=C1C2=NC(=CS2)CC(=O)O)C(F)(F)F
InChI
InChI=1S/C12H8F3NO2S/c13-12(14,15)8-3-1-7(2-4-8)11-16-9(6-19-11)5-10(17)18/h1-4,6H,5H2,(H,17,18)
InChIKey
IOSJMGIPOGWVTB-UHFFFAOYSA-N
Compound name
2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

287.0228 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.030076 157.6
[M+Na]+ 310.012018 167.2
[M-H]- 286.015524 158.7
[M+NH4]+ 305.056623 173.7
[M+K]+ 325.985958 162.3
[M+H-H2O]+ 270.020060 148.8
[M+HCOO]- 332.021001 170.6
[M+CH3COO]- 346.036651 193.9
[M+Na-2H]- 307.997466 157.4
[M]+ 287.02225142 156.4
[M]- 287.02334858 156.4
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

patents stripe