CID 106722

Dtxsid40886845

Structural Information

Molecular Formula
C11H18O2
SMILES
CCC=CC1(CCC(=O)OC1)CC
InChI
InChI=1S/C11H18O2/c1-3-5-7-11(4-2)8-6-10(12)13-9-11/h5,7H,3-4,6,8-9H2,1-2H3
InChIKey
BJTYTFATWISCGZ-UHFFFAOYSA-N
Compound name
5-but-1-enyl-5-ethyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

182.13068 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.137956 140.5
[M+Na]+ 205.119898 146.5
[M-H]- 181.123404 144.2
[M+NH4]+ 200.164503 161.3
[M+K]+ 221.093838 146.0
[M+H-H2O]+ 165.127940 135.7
[M+HCOO]- 227.128881 160.1
[M+CH3COO]- 241.144531 180.7
[M+Na-2H]- 203.105346 146.4
[M]+ 182.13013142 139.6
[M]- 182.13122858 139.6
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