CID 3031950

2-{2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid

Structural Information

Molecular Formula
C12H8F3NO2S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NC(=CS2)CC(=O)O
InChI
InChI=1S/C12H8F3NO2S/c13-12(14,15)8-3-1-2-7(4-8)11-16-9(6-19-11)5-10(17)18/h1-4,6H,5H2,(H,17,18)
InChIKey
WYVJANJHKTZGQY-UHFFFAOYSA-N
Compound name
2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.