CID 90910

1-(2,5,5-trimethylcycloheptyl)ethanone

Structural Information

Molecular Formula
C12H22O
SMILES
CC1CCC(CCC1C(=O)C)(C)C
InChI
InChI=1S/C12H22O/c1-9-5-7-12(3,4)8-6-11(9)10(2)13/h9,11H,5-8H2,1-4H3
InChIKey
JWSPCHBTDQQQMM-UHFFFAOYSA-N
Compound name
1-(2,5,5-trimethylcycloheptyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

47
Patents

182.16707 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.17435 135.6
[M+Na]+ 205.15629 139.5
[M-H]- 181.15979 139.9
[M+NH4]+ 200.20089 156.4
[M+K]+ 221.13023 142.3
[M+H-H2O]+ 165.16433 131.9
[M+HCOO]- 227.16527 153.6
[M+CH3COO]- 241.18092 186.9
[M+Na-2H]- 203.14174 138.1
[M]+ 182.16652 130.4
[M]- 182.16762 130.4
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