CID 23036634

1-phenyl-1,3-pentadecanedione

Structural Information

Molecular Formula
C21H32O2
SMILES
CCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-14-17-20(22)18-21(23)19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3
InChIKey
LRUAQNOCINSQGB-UHFFFAOYSA-N
Compound name
1-phenylpentadecane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

316.24023 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.247506 184.1
[M+Na]+ 339.229448 186.3
[M-H]- 315.232954 185.5
[M+NH4]+ 334.274053 198.1
[M+K]+ 355.203388 182.1
[M+H-H2O]+ 299.237490 176.1
[M+HCOO]- 361.238431 203.4
[M+CH3COO]- 375.254081 211.3
[M+Na-2H]- 337.214896 183.2
[M]+ 316.23968142 188.5
[M]- 316.24077858 188.5
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