CID 3734662

5-(3-bromophenyl)-4h-1,2,4-triazol-3-amine

Structural Information

Molecular Formula
C8H7BrN4
SMILES
C1=CC(=CC(=C1)Br)C2=NC(=NN2)N
InChI
InChI=1S/C8H7BrN4/c9-6-3-1-2-5(4-6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
InChIKey
KGXKHNJAQOISSJ-UHFFFAOYSA-N
Compound name
5-(3-bromophenyl)-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

237.98541 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

patents stripe