CID 672163

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

Structural Information

Molecular Formula
C15H12BrN3S
SMILES
CC1=CC=CC=C1N2C(=NNC2=S)C3=CC=C(C=C3)Br
InChI
InChI=1S/C15H12BrN3S/c1-10-4-2-3-5-13(10)19-14(17-18-15(19)20)11-6-8-12(16)9-7-11/h2-9H,1H3,(H,18,20)
InChIKey
OZCRRIDTCFSFFO-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

344.99353 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.00081 160.8
[M+Na]+ 367.98275 175.9
[M-H]- 343.98625 169.6
[M+NH4]+ 363.02735 176.8
[M+K]+ 383.95669 161.0
[M+H-H2O]+ 327.99079 160.1
[M+HCOO]- 389.99173 175.6
[M+CH3COO]- 404.00738 174.9
[M+Na-2H]- 365.96820 163.8
[M]+ 344.99298 180.5
[M]- 344.99408 180.5
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