CID 853332

5-(4-bromophenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C8H6BrN3S
SMILES
C1=CC(=CC=C1C2=NC(=S)NN2)Br
InChI
InChI=1S/C8H6BrN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKey
XWHAVZKPVJXNCK-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

254.94658 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.95386 135.7
[M+Na]+ 277.93580 150.5
[M-H]- 253.93930 140.1
[M+NH4]+ 272.98040 154.4
[M+K]+ 293.90974 136.3
[M+H-H2O]+ 237.94384 136.0
[M+HCOO]- 299.94478 149.8
[M+CH3COO]- 313.96043 150.5
[M+Na-2H]- 275.92125 140.8
[M]+ 254.94603 152.9
[M]- 254.94713 152.9
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