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

9
Annotation Hits: 21309
References: 353528
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	114.9
[M+Na]+	115.05182	129.4
[M+NH4]+	110.09642	125.6
[M+K]+	131.02576	121.8
[M-H]-	91.055324	118.6
[M+Na-2H]-	113.03727	124.5
[M]+	92.062051	118.2
[M]-	92.063149	118.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe