CID 27195

Benodanil

Structural Information

Molecular Formula

C₁₃H₁₀INO

SMILES

C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I

InChI

InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)

InChIKey

LJOZMWRYMKECFF-UHFFFAOYSA-N

Compound name

2-iodo-N-phenylbenzamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 19455
Patents: 322.9807 Da
Monoisotopic Mass: 2.8
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]+	323.98798	158.2
[M+Na]+	345.96992	157.9
[M-H]-	321.97342	157.4
[M+NH4]+	341.01452	171.1
[M+K]+	361.94386	160.2
[M+H-H2O]+	305.97796	147.0
[M+HCOO]-	367.97890	177.6
[M+CH3COO]-	381.99455	197.2
[M+Na-2H]-	343.95537	152.4
[M]+	322.98015	153.9
[M]-	322.98125	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe