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

6
Patents

253.03844 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.04572 150.0
[M+Na]+ 276.02766 159.7
[M-H]- 252.03116 148.1
[M+NH4]+ 271.07226 168.0
[M+K]+ 292.00160 156.8
[M+H-H2O]+ 236.03570 142.9
[M+HCOO]- 298.03664 160.7
[M+CH3COO]- 312.05229 189.2
[M+Na-2H]- 274.01311 150.0
[M]+ 253.03789 149.2
[M]- 253.03899 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