CID 67738066

1-benzoyl-2-octadecanone

Structural Information

Molecular Formula
C25H40O2
SMILES
CCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)22-25(27)23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3
InChIKey
MVJPWTFBRAZGDC-UHFFFAOYSA-N
Compound name
1-phenylnonadecane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

372.30283 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.31011 202.2
[M+Na]+ 395.29205 202.7
[M-H]- 371.29555 202.7
[M+NH4]+ 390.33665 213.9
[M+K]+ 411.26599 197.5
[M+H-H2O]+ 355.30009 193.4
[M+HCOO]- 417.30103 220.1
[M+CH3COO]- 431.31668 223.1
[M+Na-2H]- 393.27750 199.1
[M]+ 372.30228 208.1
[M]- 372.30338 208.1
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