CID 53416779

1260827-00-6

Structural Information

Molecular Formula
C6H3ClF2N2O2
SMILES
C1=C(C(=NC(=N1)Cl)C(F)F)C(=O)O
InChI
InChI=1S/C6H3ClF2N2O2/c7-6-10-1-2(5(12)13)3(11-6)4(8)9/h1,4H,(H,12,13)
InChIKey
XWKAETLDPYYHPJ-UHFFFAOYSA-N
Compound name
2-chloro-4-(difluoromethyl)pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.9851 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.99238 132.3
[M+Na]+ 230.97432 143.0
[M-H]- 206.97782 129.9
[M+NH4]+ 226.01892 148.8
[M+K]+ 246.94826 139.3
[M+H-H2O]+ 190.98236 124.8
[M+HCOO]- 252.98330 145.8
[M+CH3COO]- 266.99895 181.5
[M+Na-2H]- 228.95977 136.5
[M]+ 207.98455 131.7
[M]- 207.98565 131.7
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

No patent data available for this compound.