CID 34176371

933721-99-4

Structural Information

Molecular Formula
C6H3F3N2O2
SMILES
C1=C(N=CN=C1C(F)(F)F)C(=O)O
InChI
InChI=1S/C6H3F3N2O2/c7-6(8,9)4-1-3(5(12)13)10-2-11-4/h1-2H,(H,12,13)
InChIKey
IGXLCQPTBOJNPW-UHFFFAOYSA-N
Compound name
6-(trifluoromethyl)pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

192.01466 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02194 132.9
[M+Na]+ 215.00388 142.7
[M-H]- 191.00738 129.2
[M+NH4]+ 210.04848 149.0
[M+K]+ 230.97782 140.2
[M+H-H2O]+ 175.01192 123.9
[M+HCOO]- 237.01286 149.1
[M+CH3COO]- 251.02851 178.1
[M+Na-2H]- 212.98933 139.3
[M]+ 192.01411 128.6
[M]- 192.01521 128.6
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