CID 57817

Benzoic acid, 4-(allyloxy)-3,5-dipropyl-, ethyl ester

Structural Information

Molecular Formula
C18H26O3
SMILES
CCCC1=CC(=CC(=C1OCC=C)CCC)C(=O)OCC
InChI
InChI=1S/C18H26O3/c1-5-9-14-12-16(18(19)20-8-4)13-15(10-6-2)17(14)21-11-7-3/h7,12-13H,3,5-6,8-11H2,1-2,4H3
InChIKey
LKPLXBXEZDFKKY-UHFFFAOYSA-N
Compound name
ethyl 4-prop-2-enoxy-3,5-dipropylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1882 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 170.5
[M+Na]+ 313.17742 177.2
[M-H]- 289.18092 173.7
[M+NH4]+ 308.22202 186.8
[M+K]+ 329.15136 174.1
[M+H-H2O]+ 273.18546 163.7
[M+HCOO]- 335.18640 192.2
[M+CH3COO]- 349.20205 206.4
[M+Na-2H]- 311.16287 170.7
[M]+ 290.18765 177.2
[M]- 290.18875 177.2
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.