CID 256575

Nsc83527

Structural Information

Molecular Formula
C14H24O3
SMILES
C1CCC(CC1)C2CCCC(C2=O)(CO)CO
InChI
InChI=1S/C14H24O3/c15-9-14(10-16)8-4-7-12(13(14)17)11-5-2-1-3-6-11/h11-12,15-16H,1-10H2
InChIKey
ORMNNSSMLLNZTP-UHFFFAOYSA-N
Compound name
6-cyclohexyl-2,2-bis(hydroxymethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.17255 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.17983 158.8
[M+Na]+ 263.16177 161.4
[M-H]- 239.16527 161.2
[M+NH4]+ 258.20637 176.5
[M+K]+ 279.13571 158.3
[M+H-H2O]+ 223.16981 152.9
[M+HCOO]- 285.17075 172.2
[M+CH3COO]- 299.18640 186.4
[M+Na-2H]- 261.14722 159.7
[M]+ 240.17200 150.3
[M]- 240.17310 150.3
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.