CID 7505

Benzonitrile

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C#N

InChI

InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

InChIKey

JFDZBHWFFUWGJE-UHFFFAOYSA-N

Compound name

benzonitrile

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 651
References: 156493
Patents: 103.0422 Da
Monoisotopic Mass: 1.6
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]+	104.049476	119.1
[M+Na]+	126.031418	129.7
[M-H]-	102.034924	122.7
[M+NH4]+	121.076023	140.0
[M+K]+	142.005358	126.9
[M+H-H2O]+	86.039460	107.6
[M+HCOO]-	148.040401	140.7
[M+CH3COO]-	162.056051	180.4
[M+Na-2H]-	124.016866	127.9
[M]+	103.04165142	113.5
[M]-	103.04274858	113.5

Literature stripe

literature stripe

Patent stripe

patents stripe