CID 165900158

4,6-dimethyl 2-(chloromethyl)pyrimidine-4,6-dicarboxylate

Structural Information

Molecular Formula
C9H9ClN2O4
SMILES
COC(=O)C1=CC(=NC(=N1)CCl)C(=O)OC
InChI
InChI=1S/C9H9ClN2O4/c1-15-8(13)5-3-6(9(14)16-2)12-7(4-10)11-5/h3H,4H2,1-2H3
InChIKey
MSNIVJWLIHGWQN-UHFFFAOYSA-N
Compound name
dimethyl 2-(chloromethyl)pyrimidine-4,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.02509 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.03237 145.7
[M+Na]+ 267.01431 155.7
[M-H]- 243.01781 147.3
[M+NH4]+ 262.05891 161.6
[M+K]+ 282.98825 153.7
[M+H-H2O]+ 227.02235 139.1
[M+HCOO]- 289.02329 162.5
[M+CH3COO]- 303.03894 189.6
[M+Na-2H]- 264.99976 150.1
[M]+ 244.02454 152.4
[M]- 244.02564 152.4
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.