CID 175741

1-(4-tert-butylphenyl)-4-tert-butylbicycloorthocarboxylate

Structural Information

Molecular Formula
C19H28O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C23OCC(CO2)(CO3)C(C)(C)C
InChI
InChI=1S/C19H28O3/c1-16(2,3)14-7-9-15(10-8-14)19-20-11-18(12-21-19,13-22-19)17(4,5)6/h7-10H,11-13H2,1-6H3
InChIKey
ILNOGBUIXHFXPO-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-(4-tert-butylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.20386 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 174.8
[M+Na]+ 327.19308 179.4
[M-H]- 303.19658 176.4
[M+NH4]+ 322.23768 194.2
[M+K]+ 343.16702 180.8
[M+H-H2O]+ 287.20112 168.5
[M+HCOO]- 349.20206 179.5
[M+CH3COO]- 363.21771 184.1
[M+Na-2H]- 325.17853 188.9
[M]+ 304.20331 180.4
[M]- 304.20441 180.4
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.