CID 57811

4-allyloxy-3,5-diisopropylbenzoic acid ethyl ester

Structural Information

Molecular Formula
C18H26O3
SMILES
CCOC(=O)C1=CC(=C(C(=C1)C(C)C)OCC=C)C(C)C
InChI
InChI=1S/C18H26O3/c1-7-9-21-17-15(12(3)4)10-14(18(19)20-8-2)11-16(17)13(5)6/h7,10-13H,1,8-9H2,2-6H3
InChIKey
KPZHGODZBXGYDV-UHFFFAOYSA-N
Compound name
ethyl 3,5-di(propan-2-yl)-4-prop-2-enoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1882 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 169.9
[M+Na]+ 313.17742 176.1
[M-H]- 289.18092 173.3
[M+NH4]+ 308.22202 186.1
[M+K]+ 329.15136 174.0
[M+H-H2O]+ 273.18546 163.4
[M+HCOO]- 335.18640 189.6
[M+CH3COO]- 349.20205 208.2
[M+Na-2H]- 311.16287 167.8
[M]+ 290.18765 175.3
[M]- 290.18875 175.3
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.