CID 530253

3-(propan-2-yl)cyclohexan-1-one

Structural Information

Molecular Formula
C9H16O
SMILES
CC(C)C1CCCC(=O)C1
InChI
InChI=1S/C9H16O/c1-7(2)8-4-3-5-9(10)6-8/h7-8H,3-6H2,1-2H3
InChIKey
AFFBXUKVORMWSC-UHFFFAOYSA-N
Compound name
3-propan-2-ylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

237
Patents

140.12012 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.12740 130.9
[M+Na]+ 163.10934 136.1
[M-H]- 139.11284 133.9
[M+NH4]+ 158.15394 152.5
[M+K]+ 179.08328 135.4
[M+H-H2O]+ 123.11738 125.8
[M+HCOO]- 185.11832 150.5
[M+CH3COO]- 199.13397 175.6
[M+Na-2H]- 161.09479 134.3
[M]+ 140.11957 127.0
[M]- 140.12067 127.0
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