CID 85454

3-butoxycyclohex-2-en-1-one

Structural Information

Molecular Formula
C10H16O2
SMILES
CCCCOC1=CC(=O)CCC1
InChI
InChI=1S/C10H16O2/c1-2-3-7-12-10-6-4-5-9(11)8-10/h8H,2-7H2,1H3
InChIKey
HQFGJBVERCJECK-UHFFFAOYSA-N
Compound name
3-butoxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

168.11504 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.12232 137.2
[M+Na]+ 191.10426 148.7
[M+NH4]+ 186.14886 145.8
[M+K]+ 207.07820 141.9
[M-H]- 167.10776 139.1
[M+Na-2H]- 189.08971 142.8
[M]+ 168.11449 139.2
[M]- 168.11559 139.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe