CID 23578

2-benzyl-5-nitro-1h-benzimidazole

Structural Information

Molecular Formula

C₁₄H₁₁N₃O₂

SMILES

C1=CC=C(C=C1)CC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C14H11N3O2/c18-17(19)11-6-7-12-13(9-11)16-14(15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)

InChIKey

UMWIVOZCYNITGG-UHFFFAOYSA-N

Compound name

2-benzyl-6-nitro-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 37
Patents: 253.08513 Da
Monoisotopic Mass: 3.7
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]+	254.09241	152.9
[M+Na]+	276.07435	168.9
[M+NH4]+	271.11895	161.3
[M+K]+	292.04829	165.5
[M-H]-	252.07785	157.8
[M+Na-2H]-	274.05980	161.9
[M]+	253.08458	156.5
[M]-	253.08568	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe