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]+ 227.164166 158.1
[M+Na]+ 249.146108 161.8
[M-H]- 225.149614 161.4
[M+NH4]+ 244.190713 175.0
[M+K]+ 265.120048 162.4
[M+H-H2O]+ 209.154150 152.3
[M+HCOO]- 271.155091 176.2
[M+CH3COO]- 285.170741 189.7
[M+Na-2H]- 247.131556 159.2
[M]+ 226.15634142 159.9
[M]- 226.15743858 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.