CID 70748

1-cyclohexylpropan-1-one

Structural Information

Molecular Formula
C9H16O
SMILES
CCC(=O)C1CCCCC1
InChI
InChI=1S/C9H16O/c1-2-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKey
AMHOPTNGSNYSBL-UHFFFAOYSA-N
Compound name
1-cyclohexylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

540
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 131.9
[M+Na]+ 163.109338 136.1
[M-H]- 139.112844 134.4
[M+NH4]+ 158.153943 153.1
[M+K]+ 179.083278 135.4
[M+H-H2O]+ 123.117380 126.5
[M+HCOO]- 185.118321 151.5
[M+CH3COO]- 199.133971 174.5
[M+Na-2H]- 161.094786 135.8
[M]+ 140.11957142 127.5
[M]- 140.12066858 127.5
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