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

8
Patents

182.13068 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.13796 140.5
[M+Na]+ 205.11990 146.5
[M-H]- 181.12340 144.2
[M+NH4]+ 200.16450 161.3
[M+K]+ 221.09384 146.0
[M+H-H2O]+ 165.12794 135.7
[M+HCOO]- 227.12888 160.1
[M+CH3COO]- 241.14453 180.7
[M+Na-2H]- 203.10535 146.4
[M]+ 182.13013 139.6
[M]- 182.13123 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