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

20
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

No literature data available for this compound.

Patent stripe

patents stripe