CID 2442976

3,4-dipropoxybenzoic acid

Structural Information

Molecular Formula
C13H18O4
SMILES
CCCOC1=C(C=C(C=C1)C(=O)O)OCCC
InChI
InChI=1S/C13H18O4/c1-3-7-16-11-6-5-10(13(14)15)9-12(11)17-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKey
KVGLIDHZBWTUQL-UHFFFAOYSA-N
Compound name
3,4-dipropoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

238.12051 Da
Monoisotopic Mass

3.4
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

literature stripe

Patent stripe

patents stripe