CID 20836251

2-ethylhexyl 2-acetyl-5-phenylpenta-2,4-dienoate

Structural Information

Molecular Formula
C21H28O3
SMILES
CCCCC(CC)COC(=O)/C(=C/C=C/C1=CC=CC=C1)/C(=O)C
InChI
InChI=1S/C21H28O3/c1-4-6-11-18(5-2)16-24-21(23)20(17(3)22)15-10-14-19-12-8-7-9-13-19/h7-10,12-15,18H,4-6,11,16H2,1-3H3/b14-10+,20-15+
InChIKey
COGSJLDNUHGNQV-LTRZOUJXSA-N
Compound name
2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

328.20386 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.211136 184.7
[M+Na]+ 351.193078 187.2
[M-H]- 327.196584 186.5
[M+NH4]+ 346.237683 198.2
[M+K]+ 367.167018 183.5
[M+H-H2O]+ 311.201120 177.1
[M+HCOO]- 373.202061 202.7
[M+CH3COO]- 387.217711 211.3
[M+Na-2H]- 349.178526 181.6
[M]+ 328.20331142 187.7
[M]- 328.20440858 187.7
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.