CID 3754696

149771-23-3

Structural Information

Molecular Formula
C6H4F3N3O2
SMILES
C1=C(C(=NC(=N1)N)C(F)(F)F)C(=O)O
InChI
InChI=1S/C6H4F3N3O2/c7-6(8,9)3-2(4(13)14)1-11-5(10)12-3/h1H,(H,13,14)(H2,10,11,12)
InChIKey
MBDZXCJGXZAHMC-UHFFFAOYSA-N
Compound name
2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

207.02556 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.032836 137.5
[M+Na]+ 230.014778 147.4
[M-H]- 206.018284 133.7
[M+NH4]+ 225.059383 152.7
[M+K]+ 245.988718 144.5
[M+H-H2O]+ 190.022820 128.5
[M+HCOO]- 252.023761 154.2
[M+CH3COO]- 266.039411 183.7
[M+Na-2H]- 228.000226 142.5
[M]+ 207.02501142 131.9
[M]- 207.02610858 131.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe