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

18
Patents

238.12051 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 153.8
[M+Na]+ 261.10973 165.0
[M+NH4]+ 256.15433 160.3
[M+K]+ 277.08367 159.5
[M-H]- 237.11323 154.1
[M+Na-2H]- 259.09518 158.2
[M]+ 238.11996 155.2
[M]- 238.12106 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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