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]+ 263.164176 159.3
[M+Na]+ 285.146118 164.0
[M-H]- 261.149624 161.1
[M+NH4]+ 280.190723 180.0
[M+K]+ 301.120058 165.3
[M+H-H2O]+ 245.154160 152.4
[M+HCOO]- 307.155101 166.8
[M+CH3COO]- 321.170751 169.5
[M+Na-2H]- 283.131566 174.5
[M]+ 262.15635142 164.1
[M]- 262.15744858 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.