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

34
Patents

180.01466 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.021936 129.7
[M+Na]+ 203.003878 139.3
[M-H]- 179.007384 124.8
[M+NH4]+ 198.048483 147.4
[M+K]+ 218.977818 136.7
[M+H-H2O]+ 163.011920 121.5
[M+HCOO]- 225.012861 145.6
[M+CH3COO]- 239.028511 172.6
[M+Na-2H]- 200.989326 133.8
[M]+ 180.01411142 123.9
[M]- 180.01520858 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