CID 7706

1-chloro-3-phenylpropane

Structural Information

Molecular Formula
C9H11Cl
SMILES
C1=CC=C(C=C1)CCCCl
InChI
InChI=1S/C9H11Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey
XZBXAYCCBFTQHH-UHFFFAOYSA-N
Compound name
3-chloropropylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1203
Patents

154.05493 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.062206 129.8
[M+Na]+ 177.044148 138.0
[M-H]- 153.047654 133.1
[M+NH4]+ 172.088753 151.8
[M+K]+ 193.018088 134.2
[M+H-H2O]+ 137.052190 125.2
[M+HCOO]- 199.053131 149.8
[M+CH3COO]- 213.068781 175.5
[M+Na-2H]- 175.029596 137.7
[M]+ 154.05438142 131.6
[M]- 154.05547858 131.6
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