CID 15954060

Azido-bromo-dimethyl-[?]dione

Structural Information

Molecular Formula
C11H14BrN5O4
SMILES
C[C@]1(C(=O)NC(=O)N2C1(OC[C@@H]3[C@H](C[C@H]2O3)N=[N+]=[N-])C)Br
InChI
InChI=1S/C11H14BrN5O4/c1-10(12)8(18)14-9(19)17-7-3-5(15-16-13)6(21-7)4-20-11(10,17)2/h5-7H,3-4H2,1-2H3,(H,14,18,19)/t5-,6+,7+,10+,11?/m0/s1
InChIKey
XJIBEDMJDVDURB-ZUIZBTFTSA-N
Compound name
(1R,6S,10S,11S)-11-azido-6-bromo-6,7-dimethyl-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridecane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.02292 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.03020 169.4
[M+Na]+ 382.01214 178.5
[M-H]- 358.01564 176.3
[M+NH4]+ 377.05674 186.8
[M+K]+ 397.98608 168.0
[M+H-H2O]+ 342.02018 170.6
[M+HCOO]- 404.02112 183.5
[M+CH3COO]- 418.03677 209.7
[M+Na-2H]- 379.99759 179.7
[M]+ 359.02237 181.9
[M]- 359.02347 181.9
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.