CID 175765

1-benzyl-4-tert-butylbicycloorthocarboxylate

Structural Information

Molecular Formula
C16H22O3
SMILES
CC(C)(C)C12COC(OC1)(OC2)CC3=CC=CC=C3
InChI
InChI=1S/C16H22O3/c1-14(2,3)15-10-17-16(18-11-15,19-12-15)9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKey
PNPMXIPTCMJBIC-UHFFFAOYSA-N
Compound name
1-benzyl-4-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1569 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.16418 159.3
[M+Na]+ 285.14612 164.0
[M-H]- 261.14962 161.1
[M+NH4]+ 280.19072 180.0
[M+K]+ 301.12006 165.3
[M+H-H2O]+ 245.15416 152.4
[M+HCOO]- 307.15510 166.8
[M+CH3COO]- 321.17075 169.5
[M+Na-2H]- 283.13157 174.5
[M]+ 262.15635 164.1
[M]- 262.15745 164.1
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.