CID 9309

Allylbenzene

Structural Information

Molecular Formula
C9H10
SMILES
C=CCC1=CC=CC=C1
InChI
InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
InChIKey
HJWLCRVIBGQPNF-UHFFFAOYSA-N
Compound name
prop-2-enylbenzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

187
References

81765
Patents

118.07825 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.08553 121.9
[M+Na]+ 141.06747 129.7
[M-H]- 117.07097 125.6
[M+NH4]+ 136.11207 144.5
[M+K]+ 157.04141 127.4
[M+H-H2O]+ 101.07551 116.8
[M+HCOO]- 163.07645 146.7
[M+CH3COO]- 177.09210 170.6
[M+Na-2H]- 139.05292 130.4
[M]+ 118.07770 121.2
[M]- 118.07880 121.2
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