CID 6129946

O-(3-pentenyl)toluene

Structural Information

Molecular Formula
C12H16
SMILES
C/C=C/CCC1=CC=CC=C1C
InChI
InChI=1S/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3-4,6-8,10H,5,9H2,1-2H3/b4-3+
InChIKey
NKEQCTWCOZGWSY-ONEGZZNKSA-N
Compound name
1-methyl-2-[(E)-pent-3-enyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

66
Patents

160.1252 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.13248 136.6
[M+Na]+ 183.11442 150.6
[M+NH4]+ 178.15902 146.3
[M+K]+ 199.08836 141.8
[M-H]- 159.11792 139.9
[M+Na-2H]- 181.09987 144.5
[M]+ 160.12465 139.7
[M]- 160.12575 139.7
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