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]+ 215.16417 149.6
[M+Na]+ 237.14611 153.7
[M-H]- 213.14961 148.0
[M+NH4]+ 232.19071 172.4
[M+K]+ 253.12005 156.0
[M+H-H2O]+ 197.15415 144.4
[M+HCOO]- 259.15509 157.2
[M+CH3COO]- 273.17074 160.0
[M+Na-2H]- 235.13156 162.7
[M]+ 214.15634 155.3
[M]- 214.15744 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.