CID 82018065

Methyl 2-chloro-4-methylpyrimidine-5-carboxylate

Structural Information

Molecular Formula
C7H7ClN2O2
SMILES
CC1=NC(=NC=C1C(=O)OC)Cl
InChI
InChI=1S/C7H7ClN2O2/c1-4-5(6(11)12-2)3-9-7(8)10-4/h3H,1-2H3
InChIKey
XWDLJUGNAGKVEV-UHFFFAOYSA-N
Compound name
methyl 2-chloro-4-methylpyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

186.0196 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.02688 132.9
[M+Na]+ 209.00882 143.9
[M-H]- 185.01232 134.5
[M+NH4]+ 204.05342 151.4
[M+K]+ 224.98276 141.3
[M+H-H2O]+ 169.01686 126.8
[M+HCOO]- 231.01780 150.6
[M+CH3COO]- 245.03345 180.1
[M+Na-2H]- 206.99427 139.4
[M]+ 186.01905 137.2
[M]- 186.02015 137.2
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