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]+ 288.03008 157.6
[M+Na]+ 310.01202 167.2
[M-H]- 286.01552 158.7
[M+NH4]+ 305.05662 173.7
[M+K]+ 325.98596 162.3
[M+H-H2O]+ 270.02006 148.8
[M+HCOO]- 332.02100 170.6
[M+CH3COO]- 346.03665 193.9
[M+Na-2H]- 307.99747 157.4
[M]+ 287.02225 156.4
[M]- 287.02335 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.