CID 90456736

1404364-32-4

Structural Information

Molecular Formula
C6H4ClFN2O2
SMILES
COC(=O)C1=NC(=NC=C1F)Cl
InChI
InChI=1S/C6H4ClFN2O2/c1-12-5(11)4-3(8)2-9-6(7)10-4/h2H,1H3
InChIKey
JHEBNUBUTDIAFI-UHFFFAOYSA-N
Compound name
methyl 2-chloro-5-fluoropyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

189.99454 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.00182 130.3
[M+Na]+ 212.98376 141.7
[M-H]- 188.98726 130.7
[M+NH4]+ 208.02836 148.5
[M+K]+ 228.95770 138.9
[M+H-H2O]+ 172.99180 123.4
[M+HCOO]- 234.99274 147.3
[M+CH3COO]- 249.00839 179.8
[M+Na-2H]- 210.96921 136.8
[M]+ 189.99399 133.2
[M]- 189.99509 133.2
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