CID 382094

Nsc669453

Structural Information

Molecular Formula
C12H6BrN5O
SMILES
C1=CC=C(C=C1)N2N=C3C=C(C4=NON=C4C3=N2)Br
InChI
InChI=1S/C12H6BrN5O/c13-8-6-9-11(12-10(8)16-19-17-12)15-18(14-9)7-4-2-1-3-5-7/h1-6H
InChIKey
VCTDOFFTIOQBLD-UHFFFAOYSA-N
Compound name
4-bromo-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.97556 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.98284 157.6
[M+Na]+ 337.96478 174.8
[M-H]- 313.96828 165.2
[M+NH4]+ 333.00938 174.1
[M+K]+ 353.93872 164.2
[M+H-H2O]+ 297.97282 156.1
[M+HCOO]- 359.97376 177.2
[M+CH3COO]- 373.98941 172.8
[M+Na-2H]- 335.95023 166.8
[M]+ 314.97501 181.8
[M]- 314.97611 181.8
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.