CID 41698

1-(1,3-dioxolan-2-yl)-4-propylhept-3-en-2-one

Structural Information

Molecular Formula
C13H22O3
SMILES
CCCC(=CC(=O)CC1OCCO1)CCC
InChI
InChI=1S/C13H22O3/c1-3-5-11(6-4-2)9-12(14)10-13-15-7-8-16-13/h9,13H,3-8,10H2,1-2H3
InChIKey
OLXZYZHHDDGGQC-UHFFFAOYSA-N
Compound name
1-(1,3-dioxolan-2-yl)-4-propylhept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.15689 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.16417 158.1
[M+Na]+ 249.14611 161.8
[M-H]- 225.14961 161.4
[M+NH4]+ 244.19071 175.0
[M+K]+ 265.12005 162.4
[M+H-H2O]+ 209.15415 152.3
[M+HCOO]- 271.15509 176.2
[M+CH3COO]- 285.17074 189.7
[M+Na-2H]- 247.13156 159.2
[M]+ 226.15634 159.9
[M]- 226.15744 159.9
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

No patent data available for this compound.