CID 13486877

Benzeneacetamide, n-((6-nitro-1h-benzimidazol-1-yl)methyl)-

Structural Information

Molecular Formula

C₁₆H₁₄N₄O₃

SMILES

C1=CC=C(C=C1)CC(=O)NCN2C=NC3=C2C=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C16H14N4O3/c21-16(8-12-4-2-1-3-5-12)18-11-19-10-17-14-7-6-13(20(22)23)9-15(14)19/h1-7,9-10H,8,11H2,(H,18,21)

InChIKey

IYEHFUADFNRALK-UHFFFAOYSA-N

Compound name

N-[(6-nitrobenzimidazol-1-yl)methyl]-2-phenylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.1066 Da
Monoisotopic Mass: 2.2
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]+	311.113876	167.6
[M+Na]+	333.095818	174.1
[M-H]-	309.099324	173.1
[M+NH4]+	328.140423	180.6
[M+K]+	349.069758	165.6
[M+H-H2O]+	293.103860	162.5
[M+HCOO]-	355.104801	191.9
[M+CH3COO]-	369.120451	200.5
[M+Na-2H]-	331.081266	176.0
[M]+	310.10605142	167.8
[M]-	310.10714858	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.