CID 45120857

840490-23-5

Structural Information

Molecular Formula
C5H3F3N2O2
SMILES
C1=NC(=C(N1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)9-1-10-3/h1H,(H,9,10)(H,11,12)
InChIKey
UNYBSERVIMALSJ-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1H-imidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

180.01466 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.02194 129.7
[M+Na]+ 203.00388 139.3
[M-H]- 179.00738 124.8
[M+NH4]+ 198.04848 147.4
[M+K]+ 218.97782 136.7
[M+H-H2O]+ 163.01192 121.5
[M+HCOO]- 225.01286 145.6
[M+CH3COO]- 239.02851 172.6
[M+Na-2H]- 200.98933 133.8
[M]+ 180.01411 123.9
[M]- 180.01521 123.9
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