CID 96879

Methyl 1-benzyl-1h-imidazole-5-carboxylate

Structural Information

Molecular Formula
C12H12N2O2
SMILES
COC(=O)C1=CN=CN1CC2=CC=CC=C2
InChI
InChI=1S/C12H12N2O2/c1-16-12(15)11-7-13-9-14(11)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKey
DOTNQIPIURWNFJ-UHFFFAOYSA-N
Compound name
methyl 3-benzylimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

21
Patents

216.08987 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 146.6
[M+Na]+ 239.07909 154.9
[M-H]- 215.08259 151.0
[M+NH4]+ 234.12369 164.1
[M+K]+ 255.05303 152.4
[M+H-H2O]+ 199.08713 138.2
[M+HCOO]- 261.08807 169.5
[M+CH3COO]- 275.10372 185.8
[M+Na-2H]- 237.06454 151.3
[M]+ 216.08932 148.6
[M]- 216.09042 148.6
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