CID 142583

2,3,6-trimethylcyclohexan-1-one

Structural Information

Molecular Formula
C9H16O
SMILES
CC1CCC(C(=O)C1C)C
InChI
InChI=1S/C9H16O/c1-6-4-5-7(2)9(10)8(6)3/h6-8H,4-5H2,1-3H3
InChIKey
BUKYTXOAQJIBTL-UHFFFAOYSA-N
Compound name
2,3,6-trimethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

140.12012 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.127396 128.8
[M+Na]+ 163.109338 136.3
[M-H]- 139.112844 132.6
[M+NH4]+ 158.153943 151.2
[M+K]+ 179.083278 135.2
[M+H-H2O]+ 123.117380 124.3
[M+HCOO]- 185.118321 149.5
[M+CH3COO]- 199.133971 177.0
[M+Na-2H]- 161.094786 132.3
[M]+ 140.11957142 126.4
[M]- 140.12066858 126.4
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