CID 7529

1-ethenyl-3-methylbenzene

Structural Information

Molecular Formula
C9H10
SMILES
CC1=CC(=CC=C1)C=C
InChI
InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3
InChIKey
JZHGRUMIRATHIU-UHFFFAOYSA-N
Compound name
1-ethenyl-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

75133
Patents

118.07825 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.08553 121.0
[M+Na]+ 141.06747 129.8
[M-H]- 117.07097 125.1
[M+NH4]+ 136.11207 144.0
[M+K]+ 157.04141 127.5
[M+H-H2O]+ 101.07551 116.2
[M+HCOO]- 163.07645 145.9
[M+CH3COO]- 177.09210 171.7
[M+Na-2H]- 139.05292 128.9
[M]+ 118.07770 120.7
[M]- 118.07880 120.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe