CID 76903

3375-38-0

Structural Information

Molecular Formula
C18H18O2
SMILES
C1=CC=C(C=C1)C(=O)CCCCC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H18O2/c19-17(15-9-3-1-4-10-15)13-7-8-14-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
InChIKey
VRBLNWVVFVBNRK-UHFFFAOYSA-N
Compound name
1,6-diphenylhexane-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

278
Patents

266.13068 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.137956 163.4
[M+Na]+ 289.119898 168.2
[M-H]- 265.123404 169.1
[M+NH4]+ 284.164503 179.0
[M+K]+ 305.093838 164.1
[M+H-H2O]+ 249.127940 155.3
[M+HCOO]- 311.128881 185.2
[M+CH3COO]- 325.144531 198.1
[M+Na-2H]- 287.105346 166.8
[M]+ 266.13013142 164.0
[M]- 266.13122858 164.0
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