CID 57902

3,5-dipropyl-4-(2-methylallyl)benzoic acid ethyl ester

Structural Information

Molecular Formula
C19H28O2
SMILES
CCCC1=CC(=CC(=C1CC(=C)C)CCC)C(=O)OCC
InChI
InChI=1S/C19H28O2/c1-6-9-15-12-17(19(20)21-8-3)13-16(10-7-2)18(15)11-14(4)5/h12-13H,4,6-11H2,1-3,5H3
InChIKey
HWIXDIXLHKCHDY-UHFFFAOYSA-N
Compound name
ethyl 4-(2-methylprop-2-enyl)-3,5-dipropylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.20892 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.216196 171.7
[M+Na]+ 311.198138 177.8
[M-H]- 287.201644 174.9
[M+NH4]+ 306.242743 188.1
[M+K]+ 327.172078 174.4
[M+H-H2O]+ 271.206180 165.1
[M+HCOO]- 333.207121 191.8
[M+CH3COO]- 347.222771 208.3
[M+Na-2H]- 309.183586 170.2
[M]+ 288.20837142 176.7
[M]- 288.20946858 176.7
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.