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

1
Patents

237.00714 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.01442 136.5
[M+Na]+ 259.99636 147.5
[M-H]- 235.99986 138.3
[M+NH4]+ 255.04096 149.9
[M+K]+ 275.97030 142.8
[M+H-H2O]+ 220.00440 128.3
[M+HCOO]- 282.00534 149.7
[M+CH3COO]- 296.02099 188.0
[M+Na-2H]- 257.98181 137.0
[M]+ 237.00659 137.3
[M]- 237.00769 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