CID 57767

3,5-diallyl-4-propoxybenzoic acid

Structural Information

Molecular Formula
C16H20O3
SMILES
CCCOC1=C(C=C(C=C1CC=C)C(=O)O)CC=C
InChI
InChI=1S/C16H20O3/c1-4-7-12-10-14(16(17)18)11-13(8-5-2)15(12)19-9-6-3/h4-5,10-11H,1-2,6-9H2,3H3,(H,17,18)
InChIKey
KISJXFJRHVRMSH-UHFFFAOYSA-N
Compound name
3,5-bis(prop-2-enyl)-4-propoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.14124 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.14852 160.1
[M+Na]+ 283.13046 167.4
[M-H]- 259.13396 162.2
[M+NH4]+ 278.17506 176.7
[M+K]+ 299.10440 163.2
[M+H-H2O]+ 243.13850 154.0
[M+HCOO]- 305.13944 181.1
[M+CH3COO]- 319.15509 197.7
[M+Na-2H]- 281.11591 160.9
[M]+ 260.14069 163.5
[M]- 260.14179 163.5
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

No patent data available for this compound.