CID 565661

Methyl 1h-imidazole-5-carboxylate

Structural Information

Molecular Formula
C5H6N2O2
SMILES
COC(=O)C1=CN=CN1
InChI
InChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-3-7-4/h2-3H,1H3,(H,6,7)
InChIKey
DVLGIQNHKLWSRU-UHFFFAOYSA-N
Compound name
methyl 1H-imidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2055
Patents

126.04293 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.05021 122.7
[M+Na]+ 149.03215 131.3
[M-H]- 125.03565 122.6
[M+NH4]+ 144.07675 143.1
[M+K]+ 165.00609 130.6
[M+H-H2O]+ 109.04019 116.2
[M+HCOO]- 171.04113 144.8
[M+CH3COO]- 185.05678 165.4
[M+Na-2H]- 147.01760 128.8
[M]+ 126.04238 122.4
[M]- 126.04348 122.4
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