CID 2478581

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

Structural Information

Molecular Formula
C9H9BrN4S
SMILES
C1=CC(=CC=C1CC2=NNC(=S)N2N)Br
InChI
InChI=1S/C9H9BrN4S/c10-7-3-1-6(2-4-7)5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15)
InChIKey
DDZFKCBKISTXMM-UHFFFAOYSA-N
Compound name
4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

283.97314 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.98042 143.2
[M+Na]+ 306.96236 157.8
[M-H]- 282.96586 148.5
[M+NH4]+ 302.00696 161.0
[M+K]+ 322.93630 143.3
[M+H-H2O]+ 266.97040 142.4
[M+HCOO]- 328.97134 158.6
[M+CH3COO]- 342.98699 157.6
[M+Na-2H]- 304.94781 147.2
[M]+ 283.97259 161.2
[M]- 283.97369 161.2
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