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
2
Annotation Hits

0
References

11
Patents

168.11504 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.122316 136.5
[M+Na]+ 191.104258 142.7
[M-H]- 167.107764 139.6
[M+NH4]+ 186.148863 157.1
[M+K]+ 207.078198 141.5
[M+H-H2O]+ 151.112300 130.9
[M+HCOO]- 213.113241 158.6
[M+CH3COO]- 227.128891 179.4
[M+Na-2H]- 189.089706 141.6
[M]+ 168.11449142 136.6
[M]- 168.11558858 136.6
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