CID 71695293

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

Structural Information

Molecular Formula
C8H6F3NO2S
SMILES
C1CC1C2=NC(=C(S2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H6F3NO2S/c9-8(10,11)5-4(7(13)14)15-6(12-5)3-1-2-3/h3H,1-2H2,(H,13,14)
InChIKey
SKFZITCWKMFWBL-UHFFFAOYSA-N
Compound name
2-cyclopropyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

237.00714 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.014416 136.5
[M+Na]+ 259.996358 147.5
[M-H]- 235.999864 138.3
[M+NH4]+ 255.040963 149.9
[M+K]+ 275.970298 142.8
[M+H-H2O]+ 220.004400 128.3
[M+HCOO]- 282.005341 149.7
[M+CH3COO]- 296.020991 188.0
[M+Na-2H]- 257.981806 137.0
[M]+ 237.00659142 137.3
[M]- 237.00768858 137.3
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