CID 29983307

3543-73-5

Structural Information

Molecular Formula

C₁₄H₁₉N₃O₂

SMILES

CCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N

InChI

InChI=1S/C14H19N3O2/c1-3-19-14(18)6-4-5-13-16-11-9-10(15)7-8-12(11)17(13)2/h7-9H,3-6,15H2,1-2H3

InChIKey

JUMGOLYNZBZPKE-UHFFFAOYSA-N

Compound name

ethyl 4-(5-amino-1-methylbenzimidazol-2-yl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 261.14774 Da
Monoisotopic Mass: 1.6
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]+	262.155016	161.1
[M+Na]+	284.136958	170.5
[M-H]-	260.140464	163.2
[M+NH4]+	279.181563	178.2
[M+K]+	300.110898	166.9
[M+H-H2O]+	244.145000	153.3
[M+HCOO]-	306.145941	183.5
[M+CH3COO]-	320.161591	200.0
[M+Na-2H]-	282.122406	164.3
[M]+	261.14719142	165.7
[M]-	261.14828858	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe