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

2
Patents

316.24023 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24751 184.1
[M+Na]+ 339.22945 186.3
[M-H]- 315.23295 185.5
[M+NH4]+ 334.27405 198.1
[M+K]+ 355.20339 182.1
[M+H-H2O]+ 299.23749 176.1
[M+HCOO]- 361.23843 203.4
[M+CH3COO]- 375.25408 211.3
[M+Na-2H]- 337.21490 183.2
[M]+ 316.23968 188.5
[M]- 316.24078 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