CID 690728

92108-02-6

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂

SMILES

CCN1C(=NC2=C1C=CC(=C2)C(=O)OCC)C

InChI

InChI=1S/C13H16N2O2/c1-4-15-9(3)14-11-8-10(6-7-12(11)15)13(16)17-5-2/h6-8H,4-5H2,1-3H3

InChIKey

WFXZBJGTELYJQB-UHFFFAOYSA-N

Compound name

ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 5
Patents: 232.12119 Da
Monoisotopic Mass: 2.4
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]+	233.12847	151.9
[M+Na]+	255.11041	162.7
[M-H]-	231.11391	154.7
[M+NH4]+	250.15501	170.8
[M+K]+	271.08435	159.7
[M+H-H2O]+	215.11845	144.7
[M+HCOO]-	277.11939	174.2
[M+CH3COO]-	291.13504	192.7
[M+Na-2H]-	253.09586	156.2
[M]+	232.12064	157.9
[M]-	232.12174	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe