CID 536973

4-cyclohexylbutan-2-one

Structural Information

Molecular Formula
C10H18O
SMILES
CC(=O)CCC1CCCCC1
InChI
InChI=1S/C10H18O/c1-9(11)7-8-10-5-3-2-4-6-10/h10H,2-8H2,1H3
InChIKey
IRQGFFDNBUXBLR-UHFFFAOYSA-N
Compound name
4-cyclohexylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

154.13577 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.14305 136.5
[M+Na]+ 177.12499 140.4
[M-H]- 153.12849 138.9
[M+NH4]+ 172.16959 157.2
[M+K]+ 193.09893 139.4
[M+H-H2O]+ 137.13303 130.9
[M+HCOO]- 199.13397 155.8
[M+CH3COO]- 213.14962 177.5
[M+Na-2H]- 175.11044 139.9
[M]+ 154.13522 132.5
[M]- 154.13632 132.5
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