CID 6448210

1-methyl-2-((3-(4-methylphenyl)-1-oxo-2-propenyl)oxy)propyl hexanoate

Structural Information

Molecular Formula
C20H28O4
SMILES
CCCCCC(=O)OC(C)C(C)OC(=O)/C=C/C1=CC=C(C=C1)C
InChI
InChI=1S/C20H28O4/c1-5-6-7-8-19(21)23-16(3)17(4)24-20(22)14-13-18-11-9-15(2)10-12-18/h9-14,16-17H,5-8H2,1-4H3/b14-13+
InChIKey
NHRNEQWXPRHBEL-BUHFOSPRSA-N
Compound name
3-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxybutan-2-yl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.19876 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 182.2
[M+Na]+ 355.18798 191.2
[M+NH4]+ 350.23258 187.0
[M+K]+ 371.16192 185.9
[M-H]- 331.19148 181.6
[M+Na-2H]- 353.17343 184.4
[M]+ 332.19821 183.0
[M]- 332.19931 183.0
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.