CID 139597095

Ns00065361

Structural Information

Molecular Formula
C17H28O
SMILES
C[C@H]1CCCC(C1=O)C2CC3CCC2(C3(C)C)C
InChI
InChI=1S/C17H28O/c1-11-6-5-7-13(15(11)18)14-10-12-8-9-17(14,4)16(12,2)3/h11-14H,5-10H2,1-4H3/t11-,12?,13?,14?,17?/m0/s1
InChIKey
SJPSHLFVALNUHY-GVMDUPDNSA-N
Compound name
(2S)-2-methyl-6-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.21402 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.221296 161.8
[M+Na]+ 271.203238 168.7
[M-H]- 247.206744 167.5
[M+NH4]+ 266.247843 188.7
[M+K]+ 287.177178 164.4
[M+H-H2O]+ 231.211280 157.9
[M+HCOO]- 293.212221 177.9
[M+CH3COO]- 307.227871 197.1
[M+Na-2H]- 269.188686 160.9
[M]+ 248.21347142 158.4
[M]- 248.21456858 158.4
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.