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]+ 290.14992 157.9
[M+Na]+ 312.13186 161.6
[M-H]- 288.13536 161.9
[M+NH4]+ 307.17646 177.3
[M+K]+ 328.10580 159.3
[M+H-H2O]+ 272.13990 154.6
[M+HCOO]- 334.14084 172.1
[M+CH3COO]- 348.15649 207.1
[M+Na-2H]- 310.11731 177.9
[M]+ 289.14209 160.9
[M]- 289.14319 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.