CID 254248

Methyl pyrimidine-4-carboxylate

Structural Information

Molecular Formula
C6H6N2O2
SMILES
COC(=O)C1=NC=NC=C1
InChI
InChI=1S/C6H6N2O2/c1-10-6(9)5-2-3-7-4-8-5/h2-4H,1H3
InChIKey
GXZQHMHLHHUHAM-UHFFFAOYSA-N
Compound name
methyl pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

482
Patents

138.04292 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.05020 125.5
[M+Na]+ 161.03214 138.4
[M+NH4]+ 156.07674 133.0
[M+K]+ 177.00608 133.2
[M-H]- 137.03564 125.8
[M+Na-2H]- 159.01759 132.7
[M]+ 138.04237 127.2
[M]- 138.04347 127.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe