CID 1140

Toluene

Structural Information

Molecular Formula

C₇H₈

SMILES

CC1=CC=CC=C1

InChI

InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

InChIKey

YXFVVABEGXRONW-UHFFFAOYSA-N

Compound name

toluene

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 21328
References: 723890
Patents: 92.0626 Da
Monoisotopic Mass: 2.7
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]+	93.069876	113.8
[M+Na]+	115.05182	122.1
[M-H]-	91.055324	117.9
[M+NH4]+	110.09642	137.6
[M+K]+	131.02576	121.0
[M+H-H2O]+	75.059860	109.1
[M+HCOO]-	137.06080	139.2
[M+CH3COO]-	151.07645	165.5
[M+Na-2H]-	113.03727	123.5
[M]+	92.062051	113.1
[M]-	92.063149	113.1

Literature stripe

literature stripe

Patent stripe

patents stripe