CID 495306

Nsc649487

Structural Information

Molecular Formula
C18H26O3
SMILES
C1CCC(=O)C(C1)C2CCCC(C2=O)C3CCCCC3=O
InChI
InChI=1S/C18H26O3/c19-16-10-3-1-6-12(16)14-8-5-9-15(18(14)21)13-7-2-4-11-17(13)20/h12-15H,1-11H2
InChIKey
AYMCCGWUHXVXEX-UHFFFAOYSA-N
Compound name
2,6-bis(2-oxocyclohexyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1882 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 170.4
[M+Na]+ 313.17742 171.6
[M-H]- 289.18092 177.7
[M+NH4]+ 308.22202 184.9
[M+K]+ 329.15136 168.0
[M+H-H2O]+ 273.18546 162.1
[M+HCOO]- 335.18640 182.8
[M+CH3COO]- 349.20205 202.0
[M+Na-2H]- 311.16287 167.0
[M]+ 290.18765 159.0
[M]- 290.18875 159.0
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

No patent data available for this compound.