CID 514330

4-(6-phenylhexyl)heptane-3,5-dione

Structural Information

Molecular Formula
C19H28O2
SMILES
CCC(=O)C(CCCCCCC1=CC=CC=C1)C(=O)CC
InChI
InChI=1S/C19H28O2/c1-3-18(20)17(19(21)4-2)15-11-6-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14,17H,3-6,8,11-12,15H2,1-2H3
InChIKey
VOTZGGMARADEOO-UHFFFAOYSA-N
Compound name
4-(6-phenylhexyl)heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

288.20892 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.21620 175.0
[M+Na]+ 311.19814 177.9
[M-H]- 287.20164 176.9
[M+NH4]+ 306.24274 190.2
[M+K]+ 327.17208 174.7
[M+H-H2O]+ 271.20618 167.6
[M+HCOO]- 333.20712 194.0
[M+CH3COO]- 347.22277 206.2
[M+Na-2H]- 309.18359 174.0
[M]+ 288.20837 178.1
[M]- 288.20947 178.1
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

patents stripe