CID 3053993

70636-91-8

Structural Information

Molecular Formula
C12H22O3
SMILES
CCCCC12COC(OC1)(OC2)C(C)C
InChI
InChI=1S/C12H22O3/c1-4-5-6-11-7-13-12(10(2)3,14-8-11)15-9-11/h10H,4-9H2,1-3H3
InChIKey
LWGMCQXEGNTASV-UHFFFAOYSA-N
Compound name
4-butyl-1-propan-2-yl-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 149.6
[M+Na]+ 237.146108 153.7
[M-H]- 213.149614 148.0
[M+NH4]+ 232.190713 172.4
[M+K]+ 253.120048 156.0
[M+H-H2O]+ 197.154150 144.4
[M+HCOO]- 259.155091 157.2
[M+CH3COO]- 273.170741 160.0
[M+Na-2H]- 235.131556 162.7
[M]+ 214.15634142 155.3
[M]- 214.15743858 155.3
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.