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

21339
References

766019
Patents

92.0626 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.