CID 524241

(1-chloropropyl)benzene

Structural Information

Molecular Formula
C9H11Cl
SMILES
CCC(C1=CC=CC=C1)Cl
InChI
InChI=1S/C9H11Cl/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKey
MZMVVHAHSRJOEO-UHFFFAOYSA-N
Compound name
1-chloropropylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

678
Patents

154.05493 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.06221 129.9
[M+Na]+ 177.04415 137.9
[M-H]- 153.04765 133.3
[M+NH4]+ 172.08875 151.8
[M+K]+ 193.01809 134.4
[M+H-H2O]+ 137.05219 125.4
[M+HCOO]- 199.05313 148.9
[M+CH3COO]- 213.06878 176.3
[M+Na-2H]- 175.02960 136.6
[M]+ 154.05438 131.1
[M]- 154.05548 131.1
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