CID 400922

Nsc713606

Structural Information

Molecular Formula
C16H11BrN4
SMILES
C1=CC=C(C=C1)C2=NC3=CC=CC=C3N4C2=NN=C4CBr
InChI
InChI=1S/C16H11BrN4/c17-10-14-19-20-16-15(11-6-2-1-3-7-11)18-12-8-4-5-9-13(12)21(14)16/h1-9H,10H2
InChIKey
HIZRIQVEKNSMSK-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinoxaline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.01672 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.02400 169.4
[M+Na]+ 361.00594 183.9
[M-H]- 337.00944 176.1
[M+NH4]+ 356.05054 185.5
[M+K]+ 376.97988 170.6
[M+H-H2O]+ 321.01398 166.7
[M+HCOO]- 383.01492 187.3
[M+CH3COO]- 397.03057 182.8
[M+Na-2H]- 358.99139 178.6
[M]+ 338.01617 190.3
[M]- 338.01727 190.3
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.