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]+ 289.21620 171.7
[M+Na]+ 311.19814 177.8
[M-H]- 287.20164 174.9
[M+NH4]+ 306.24274 188.1
[M+K]+ 327.17208 174.4
[M+H-H2O]+ 271.20618 165.1
[M+HCOO]- 333.20712 191.8
[M+CH3COO]- 347.22277 208.3
[M+Na-2H]- 309.18359 170.2
[M]+ 288.20837 176.7
[M]- 288.20947 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.