CID 136761

4-chlorobutyl benzoate

Structural Information

Molecular Formula
C11H13ClO2
SMILES
C1=CC=C(C=C1)C(=O)OCCCCCl
InChI
InChI=1S/C11H13ClO2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKey
XFFQVVCNZAYQSJ-UHFFFAOYSA-N
Compound name
4-chlorobutyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

212.06041 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.06769 144.7
[M+Na]+ 235.04963 152.1
[M-H]- 211.05313 147.8
[M+NH4]+ 230.09423 164.2
[M+K]+ 251.02357 148.6
[M+H-H2O]+ 195.05767 139.4
[M+HCOO]- 257.05861 163.7
[M+CH3COO]- 271.07426 184.5
[M+Na-2H]- 233.03508 150.2
[M]+ 212.05986 148.8
[M]- 212.06096 148.8
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