CID 62072644

882517-93-3

Structural Information

Molecular Formula
C8H7BrN4
SMILES
C1=CC(=C(C=C1Br)C2=NC=NN2)N
InChI
InChI=1S/C8H7BrN4/c9-5-1-2-7(10)6(3-5)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
InChIKey
OCWUWXKYIUUICS-UHFFFAOYSA-N
Compound name
4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

237.98541 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.992686 140.9
[M+Na]+ 260.974628 153.5
[M-H]- 236.978134 145.4
[M+NH4]+ 256.019233 159.1
[M+K]+ 276.948568 140.9
[M+H-H2O]+ 220.982670 139.0
[M+HCOO]- 282.983611 160.8
[M+CH3COO]- 296.999261 155.2
[M+Na-2H]- 258.960076 148.2
[M]+ 237.98486142 156.4
[M]- 237.98595858 156.4
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

patents stripe