CID 143250

5-chloropentyl benzoate

Structural Information

Molecular Formula
C12H15ClO2
SMILES
C1=CC=C(C=C1)C(=O)OCCCCCCl
InChI
InChI=1S/C12H15ClO2/c13-9-5-2-6-10-15-12(14)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
InChIKey
XIOZPPYPTAEPGJ-UHFFFAOYSA-N
Compound name
5-chloropentyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

226.07605 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08333 149.4
[M+Na]+ 249.06527 156.4
[M-H]- 225.06877 152.4
[M+NH4]+ 244.10987 168.4
[M+K]+ 265.03921 152.6
[M+H-H2O]+ 209.07331 143.9
[M+HCOO]- 271.07425 168.1
[M+CH3COO]- 285.08990 187.5
[M+Na-2H]- 247.05072 154.3
[M]+ 226.07550 153.9
[M]- 226.07660 153.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.