CID 16077387

5-nitro-2-phenyl-1-propyl-benzimidazole

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₂

SMILES

CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1C3=CC=CC=C3

InChI

InChI=1S/C16H15N3O2/c1-2-10-18-15-9-8-13(19(20)21)11-14(15)17-16(18)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3

InChIKey

MQGYTKZXHMMCEF-UHFFFAOYSA-N

Compound name

5-nitro-2-phenyl-1-propylbenzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.11642 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]+	282.123696	163.9
[M+Na]+	304.105638	172.6
[M-H]-	280.109144	169.7
[M+NH4]+	299.150243	179.1
[M+K]+	320.079578	163.6
[M+H-H2O]+	264.113680	159.3
[M+HCOO]-	326.114621	187.8
[M+CH3COO]-	340.130271	195.7
[M+Na-2H]-	302.091086	171.6
[M]+	281.11587142	165.3
[M]-	281.11696858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.