CID 175749

1-sec-butyl-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula
C12H22O3
SMILES
CCC(C)C12OCC(CO1)(CO2)C(C)C
InChI
InChI=1S/C12H22O3/c1-5-10(4)12-13-6-11(7-14-12,8-15-12)9(2)3/h9-10H,5-8H2,1-4H3
InChIKey
FSZZMPMRPOQWTD-UHFFFAOYSA-N
Compound name
1-butan-2-yl-4-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.16417 150.7
[M+Na]+ 237.14611 154.5
[M-H]- 213.14961 149.1
[M+NH4]+ 232.19071 173.4
[M+K]+ 253.12005 157.3
[M+H-H2O]+ 197.15415 145.8
[M+HCOO]- 259.15509 157.3
[M+CH3COO]- 273.17074 161.0
[M+Na-2H]- 235.13156 162.6
[M]+ 214.15634 155.8
[M]- 214.15744 155.8
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.