CID 514347

4-(8-phenyloctyl)heptane-3,5-dione

Structural Information

Molecular Formula
C21H32O2
SMILES
CCC(=O)C(CCCCCCCCC1=CC=CC=C1)C(=O)CC
InChI
InChI=1S/C21H32O2/c1-3-20(22)19(21(23)4-2)17-13-8-6-5-7-10-14-18-15-11-9-12-16-18/h9,11-12,15-16,19H,3-8,10,13-14,17H2,1-2H3
InChIKey
KUGRJMXMSYDYCF-UHFFFAOYSA-N
Compound name
4-(8-phenyloctyl)heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.24023 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24751 184.3
[M+Na]+ 339.22945 186.3
[M-H]- 315.23295 185.8
[M+NH4]+ 334.27405 198.3
[M+K]+ 355.20339 182.6
[M+H-H2O]+ 299.23749 176.4
[M+HCOO]- 361.23843 202.6
[M+CH3COO]- 375.25408 212.1
[M+Na-2H]- 337.21490 182.2
[M]+ 316.23968 188.1
[M]- 316.24078 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.