CID 12843121

4-chlorobutyl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C13H17ClO4
SMILES
COC1=C(C=C(C=C1)C(=O)OCCCCCl)OC
InChI
InChI=1S/C13H17ClO4/c1-16-11-6-5-10(9-12(11)17-2)13(15)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKey
VDKIZIBOFDIQRW-UHFFFAOYSA-N
Compound name
4-chlorobutyl 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

272.08154 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08882 158.0
[M+Na]+ 295.07076 166.3
[M-H]- 271.07426 161.6
[M+NH4]+ 290.11536 175.6
[M+K]+ 311.04470 163.5
[M+H-H2O]+ 255.07880 152.4
[M+HCOO]- 317.07974 176.9
[M+CH3COO]- 331.09539 196.8
[M+Na-2H]- 293.05621 161.2
[M]+ 272.08099 166.6
[M]- 272.08209 166.6
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

patents stripe