CID 83484377

1-(2,2,2-trifluoroethyl)-1h-imidazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H5F3N2O2
SMILES
C1=C(N=CN1CC(F)(F)F)C(=O)O
InChI
InChI=1S/C6H5F3N2O2/c7-6(8,9)2-11-1-4(5(12)13)10-3-11/h1,3H,2H2,(H,12,13)
InChIKey
KKFLFOPRRGBSNS-UHFFFAOYSA-N
Compound name
1-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.03032 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.03760 133.7
[M+Na]+ 217.01954 143.3
[M-H]- 193.02304 130.0
[M+NH4]+ 212.06414 151.6
[M+K]+ 232.99348 141.3
[M+H-H2O]+ 177.02758 125.1
[M+HCOO]- 239.02852 150.7
[M+CH3COO]- 253.04417 178.1
[M+Na-2H]- 215.00499 137.8
[M]+ 194.02977 130.1
[M]- 194.03087 130.1
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