CID 19885501

2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H10F3NO2S
SMILES
CC(C)(C)C1=NC(=C(S1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H10F3NO2S/c1-8(2,3)7-13-5(9(10,11)12)4(16-7)6(14)15/h1-3H3,(H,14,15)
InChIKey
HRFKCPDDHRJPTQ-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

253.03844 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.045716 150.0
[M+Na]+ 276.027658 159.7
[M-H]- 252.031164 148.1
[M+NH4]+ 271.072263 168.0
[M+K]+ 292.001598 156.8
[M+H-H2O]+ 236.035700 142.9
[M+HCOO]- 298.036641 160.7
[M+CH3COO]- 312.052291 189.2
[M+Na-2H]- 274.013106 150.0
[M]+ 253.03789142 149.2
[M]- 253.03898858 149.2
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