CID 576061

1-allyl-2-chlorobenzene

Structural Information

Molecular Formula
C9H9Cl
SMILES
C=CCC1=CC=CC=C1Cl
InChI
InChI=1S/C9H9Cl/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7H,1,5H2
InChIKey
MMNZJCWUBKBTNG-UHFFFAOYSA-N
Compound name
1-chloro-2-prop-2-enylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

342
Patents

152.03928 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.04656 127.8
[M+Na]+ 175.02850 137.3
[M-H]- 151.03200 131.6
[M+NH4]+ 170.07310 150.2
[M+K]+ 191.00244 132.9
[M+H-H2O]+ 135.03654 123.6
[M+HCOO]- 197.03748 148.0
[M+CH3COO]- 211.05313 175.6
[M+Na-2H]- 173.01395 135.1
[M]+ 152.03873 129.4
[M]- 152.03983 129.4
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