CID 2775663

144059-86-9

Structural Information

Molecular Formula
C12H8F3NO2S
SMILES
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKey
DRFFZMPSUPHSJN-UHFFFAOYSA-N
Compound name
4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

225
Patents

287.0228 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.03008 157.3
[M+Na]+ 310.01202 167.7
[M-H]- 286.01552 158.7
[M+NH4]+ 305.05662 173.7
[M+K]+ 325.98596 162.8
[M+H-H2O]+ 270.02006 148.7
[M+HCOO]- 332.02100 170.2
[M+CH3COO]- 346.03665 195.1
[M+Na-2H]- 307.99747 156.5
[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

literature stripe

Patent stripe

patents stripe