CID 794036

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

Structural Information

Molecular Formula
C8H7BrN4
SMILES
C1=CC(=CC=C1C2=NC(=NN2)N)Br
InChI
InChI=1S/C8H7BrN4/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
InChIKey
VXTCEROZEXTJAB-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

22
Patents

237.98541 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.99269 140.9
[M+Na]+ 260.97463 153.5
[M-H]- 236.97813 145.4
[M+NH4]+ 256.01923 159.1
[M+K]+ 276.94857 140.9
[M+H-H2O]+ 220.98267 139.0
[M+HCOO]- 282.98361 160.8
[M+CH3COO]- 296.99926 155.2
[M+Na-2H]- 258.96008 148.2
[M]+ 237.98486 156.4
[M]- 237.98596 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