CID 2736896

17289-20-2

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

CN1C=NC=C1C(=O)OC

InChI

InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)6(9)10-2/h3-4H,1-2H3

InChIKey

AKDPLDCXQNEMCL-UHFFFAOYSA-N

Compound name

methyl 3-methylimidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 195
Patents: 140.05858 Da
Monoisotopic Mass: 0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	141.065856	125.8
[M+Na]+	163.047798	135.5
[M-H]-	139.051304	127.4
[M+NH4]+	158.092403	146.8
[M+K]+	179.021738	135.3
[M+H-H2O]+	123.055840	119.3
[M+HCOO]-	185.056781	149.2
[M+CH3COO]-	199.072431	172.2
[M+Na-2H]-	161.033246	131.3
[M]+	140.05803142	128.2
[M]-	140.05912858	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe