CID 3012619

Schembl5122558

Structural Information

Molecular Formula

C₁₉H₂₀N₂O₃

SMILES

CC1=CC2=C(C=C1C(=O)O)N=C(N2C3CCCCC3)C4=COC=C4

InChI

InChI=1S/C19H20N2O3/c1-12-9-17-16(10-15(12)19(22)23)20-18(13-7-8-24-11-13)21(17)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,22,23)

InChIKey

VRGNLGKELNFSGE-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 324.1474 Da
Monoisotopic Mass: 3.8
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]+	325.15468	175.2
[M+Na]+	347.13662	182.9
[M-H]-	323.14012	183.3
[M+NH4]+	342.18122	188.9
[M+K]+	363.11056	179.1
[M+H-H2O]+	307.14466	167.0
[M+HCOO]-	369.14560	192.4
[M+CH3COO]-	383.16125	186.0
[M+Na-2H]-	345.12207	174.2
[M]+	324.14685	175.3
[M]-	324.14795	175.3

Literature stripe

literature stripe

Patent stripe

patents stripe