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
1
Annotation Hits

0
References

0
Patents

328.20386 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 184.7
[M+Na]+ 351.19308 187.2
[M-H]- 327.19658 186.5
[M+NH4]+ 346.23768 198.2
[M+K]+ 367.16702 183.5
[M+H-H2O]+ 311.20112 177.1
[M+HCOO]- 373.20206 202.7
[M+CH3COO]- 387.21771 211.3
[M+Na-2H]- 349.17853 181.6
[M]+ 328.20331 187.7
[M]- 328.20441 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.