CID 241

Benzene

Structural Information

Molecular Formula

C₆H₆

SMILES

C1=CC=CC=C1

InChI

InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChIKey

UHOVQNZJYSORNB-UHFFFAOYSA-N

Compound name

benzene

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 36314
References: 1212153
Patents: 78.04695 Da
Monoisotopic Mass: 2.1
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]+	79.054226	109.8
[M+Na]+	101.036168	117.6
[M-H]-	77.039674	113.6
[M+NH4]+	96.080773	133.8
[M+K]+	117.010108	116.7
[M+H-H2O]+	61.044210	105.0
[M+HCOO]-	123.045151	135.5
[M+CH3COO]-	137.060801	161.5
[M+Na-2H]-	99.021616	120.7
[M]+	78.04640142	108.3
[M]-	78.04749858	108.3

Literature stripe

literature stripe

Patent stripe

patents stripe