CID 3053994

70636-93-0

Structural Information

Molecular Formula
C12H22O3
SMILES
CCCCC12COC(OC1)(OC2)CCC
InChI
InChI=1S/C12H22O3/c1-3-5-7-11-8-13-12(6-4-2,14-9-11)15-10-11/h3-10H2,1-2H3
InChIKey
VDMNTYLFXBBACX-UHFFFAOYSA-N
Compound name
4-butyl-1-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.15689 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.164166 148.1
[M+Na]+ 237.146108 152.5
[M-H]- 213.149614 146.5
[M+NH4]+ 232.190713 171.0
[M+K]+ 253.120048 154.4
[M+H-H2O]+ 197.154150 142.7
[M+HCOO]- 259.155091 156.9
[M+CH3COO]- 273.170741 158.8
[M+Na-2H]- 235.131556 162.5
[M]+ 214.15634142 154.5
[M]- 214.15743858 154.5
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.