CID 124545

1-(4-azidophenyl)-4-t-butyl-2,6,7-trioxabicyclo(2.2.2)octane

Structural Information

Molecular Formula
C15H19N3O3
SMILES
CC(C)(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)N=[N+]=[N-]
InChI
InChI=1S/C15H19N3O3/c1-13(2,3)14-8-19-15(20-9-14,21-10-14)11-4-6-12(7-5-11)17-18-16/h4-7H,8-10H2,1-3H3
InChIKey
WWTAEIBBMIEIJI-UHFFFAOYSA-N
Compound name
1-(4-azidophenyl)-4-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.14264 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.149916 157.9
[M+Na]+ 312.131858 161.6
[M-H]- 288.135364 161.9
[M+NH4]+ 307.176463 177.3
[M+K]+ 328.105798 159.3
[M+H-H2O]+ 272.139900 154.6
[M+HCOO]- 334.140841 172.1
[M+CH3COO]- 348.156491 207.1
[M+Na-2H]- 310.117306 177.9
[M]+ 289.14209142 160.9
[M]- 289.14318858 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.