CID 240459

5-(3,4-dimethoxyphenyl)pentanoic acid

Structural Information

Molecular Formula
C13H18O4
SMILES
COC1=C(C=C(C=C1)CCCCC(=O)O)OC
InChI
InChI=1S/C13H18O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h7-9H,3-6H2,1-2H3,(H,14,15)
InChIKey
PIVDEYCOOAOYEI-UHFFFAOYSA-N
Compound name
5-(3,4-dimethoxyphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

238.12051 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.127786 153.2
[M+Na]+ 261.109728 160.2
[M-H]- 237.113234 155.4
[M+NH4]+ 256.154333 170.5
[M+K]+ 277.083668 158.5
[M+H-H2O]+ 221.117770 147.0
[M+HCOO]- 283.118711 175.0
[M+CH3COO]- 297.134361 191.2
[M+Na-2H]- 259.095176 156.2
[M]+ 238.11996142 158.0
[M]- 238.12105858 158.0
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