CID 90910

1-(2,5,5-trimethylcycloheptyl)ethan-1-one

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

45
Patents

182.16707 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.174346 135.6
[M+Na]+ 205.156288 139.5
[M-H]- 181.159794 139.9
[M+NH4]+ 200.200893 156.4
[M+K]+ 221.130228 142.3
[M+H-H2O]+ 165.164330 131.9
[M+HCOO]- 227.165271 153.6
[M+CH3COO]- 241.180921 186.9
[M+Na-2H]- 203.141736 138.1
[M]+ 182.16652142 130.4
[M]- 182.16761858 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