CID 5357498

Oleoyl acetone

Structural Information

Molecular Formula
C21H38O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)CC(=O)C
InChI
InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20(2)22/h10-11H,3-9,12-19H2,1-2H3/b11-10-
InChIKey
NOFWUNDRGNPPMV-KHPPLWFESA-N
Compound name
(Z)-henicos-12-ene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

322.28717 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.29445 189.7
[M+Na]+ 345.27639 191.3
[M-H]- 321.27989 187.5
[M+NH4]+ 340.32099 204.0
[M+K]+ 361.25033 187.1
[M+H-H2O]+ 305.28443 182.7
[M+HCOO]- 367.28537 207.7
[M+CH3COO]- 381.30102 214.5
[M+Na-2H]- 343.26184 186.4
[M]+ 322.28662 196.2
[M]- 322.28772 196.2
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

patents stripe