CID 3118950

4-amino-5-(4-bromophenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C8H7BrN4S
SMILES
C1=CC(=CC=C1C2=NNC(=S)N2N)Br
InChI
InChI=1S/C8H7BrN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKey
IGIGQDMDHXLNRL-UHFFFAOYSA-N
Compound name
4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

269.9575 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.96478 139.0
[M+Na]+ 292.94672 154.0
[M-H]- 268.95022 144.4
[M+NH4]+ 287.99132 157.3
[M+K]+ 308.92066 139.7
[M+H-H2O]+ 252.95476 138.4
[M+HCOO]- 314.95570 154.7
[M+CH3COO]- 328.97135 153.8
[M+Na-2H]- 290.93217 143.5
[M]+ 269.95695 156.6
[M]- 269.95805 156.6
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