CID 670476

204077-08-7

Structural Information

Molecular Formula
C14H10BrN3S
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC(=CC=C3)Br
InChI
InChI=1S/C14H10BrN3S/c15-11-6-4-5-10(9-11)13-16-17-14(19)18(13)12-7-2-1-3-8-12/h1-9H,(H,17,19)
InChIKey
YDNKKOJZQFGCRA-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.97787 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.98515 156.3
[M+Na]+ 353.96709 171.0
[M-H]- 329.97059 164.9
[M+NH4]+ 349.01169 172.6
[M+K]+ 369.94103 156.4
[M+H-H2O]+ 313.97513 155.7
[M+HCOO]- 375.97607 171.4
[M+CH3COO]- 389.99172 170.5
[M+Na-2H]- 351.95254 160.5
[M]+ 330.97732 175.3
[M]- 330.97842 175.3
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

No patent data available for this compound.