CID 112639649

1564582-05-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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

No literature data available for this compound.

Patent stripe

patents stripe