CID 3022509

Brn 2593001

Structural Information

Molecular Formula
C17H24O3
SMILES
CCCC1=CC(=C(C(=C1OCC=C)CC)C)C(=O)OC
InChI
InChI=1S/C17H24O3/c1-6-9-13-11-15(17(18)19-5)12(4)14(8-3)16(13)20-10-7-2/h7,11H,2,6,8-10H2,1,3-5H3
InChIKey
UVXIFKHXIHKWIJ-UHFFFAOYSA-N
Compound name
methyl 3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.17255 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17983 164.7
[M+Na]+ 299.16177 172.7
[M-H]- 275.16527 168.5
[M+NH4]+ 294.20637 181.9
[M+K]+ 315.13571 169.9
[M+H-H2O]+ 259.16981 158.4
[M+HCOO]- 321.17075 186.7
[M+CH3COO]- 335.18640 204.7
[M+Na-2H]- 297.14722 164.9
[M]+ 276.17200 171.4
[M]- 276.17310 171.4
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.