CID 21936316

4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C6H2ClF3N2O2
SMILES
C1=C(C(=NC(=N1)C(F)(F)F)Cl)C(=O)O
InChI
InChI=1S/C6H2ClF3N2O2/c7-3-2(4(13)14)1-11-5(12-3)6(8,9)10/h1H,(H,13,14)
InChIKey
GMZOIVPQSFJUDK-UHFFFAOYSA-N
Compound name
4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

225.9757 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.98298 135.9
[M+Na]+ 248.96492 147.3
[M-H]- 224.96842 132.4
[M+NH4]+ 244.00952 151.8
[M+K]+ 264.93886 143.0
[M+H-H2O]+ 208.97296 127.8
[M+HCOO]- 270.97390 147.6
[M+CH3COO]- 284.98955 183.1
[M+Na-2H]- 246.95037 141.3
[M]+ 225.97515 134.0
[M]- 225.97625 134.0
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