CID 1486080

117724-63-7

Structural Information

Molecular Formula
C6H4F3NO2S
SMILES
CC1=NC(=C(S1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H4F3NO2S/c1-2-10-4(6(7,8)9)3(13-2)5(11)12/h1H3,(H,11,12)
InChIKey
REKJPVUFKQYMHW-UHFFFAOYSA-N
Compound name
2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

535
Patents

210.99149 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.998766 135.9
[M+Na]+ 233.980708 146.5
[M-H]- 209.984214 134.2
[M+NH4]+ 229.025313 155.4
[M+K]+ 249.954648 143.8
[M+H-H2O]+ 193.988750 128.6
[M+HCOO]- 255.989691 149.1
[M+CH3COO]- 270.005341 180.4
[M+Na-2H]- 231.966156 136.2
[M]+ 210.99094142 134.7
[M]- 210.99203858 134.7
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