CID 580911

Methyl 1h-imidazole-1-carboxylate

Structural Information

Molecular Formula
C5H6N2O2
SMILES
COC(=O)N1C=CN=C1
InChI
InChI=1S/C5H6N2O2/c1-9-5(8)7-3-2-6-4-7/h2-4H,1H3
InChIKey
JQCPMLVMNQVRCC-UHFFFAOYSA-N
Compound name
methyl imidazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

365
Patents

126.04293 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.050206 122.0
[M+Na]+ 149.032148 131.2
[M-H]- 125.035654 123.3
[M+NH4]+ 144.076753 143.3
[M+K]+ 165.006088 131.4
[M+H-H2O]+ 109.040190 115.3
[M+HCOO]- 171.041131 145.7
[M+CH3COO]- 185.056781 167.4
[M+Na-2H]- 147.017596 128.7
[M]+ 126.04238142 123.5
[M]- 126.04347858 123.5
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