CID 3004309

Nsc644646

Structural Information

Molecular Formula
C8H5BrN5O2
SMILES
C1=CC=C(C(=C1)N=[N+]=[N-])[N+]2=C(C(=O)ON2)Br
InChI
InChI=1S/C8H4BrN5O2/c9-7-8(15)16-13-14(7)6-4-2-1-3-5(6)11-12-10/h1-4H/p+1
InChIKey
AEXBXPBLUJMSMO-UHFFFAOYSA-O
Compound name
3-(2-azidophenyl)-4-bromo-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.96265 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.96993 152.3
[M+Na]+ 304.95187 164.2
[M-H]- 280.95537 161.8
[M+NH4]+ 299.99647 168.6
[M+K]+ 320.92581 144.0
[M+H-H2O]+ 264.95991 155.7
[M+HCOO]- 326.96085 177.9
[M+CH3COO]- 340.97650 187.3
[M+Na-2H]- 302.93732 166.1
[M]+ 281.96210 168.7
[M]- 281.96320 168.7
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.