CID 2389212

81518-27-6

Structural Information

Molecular Formula
C14H10BrN3OS
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2C3=CC=C(C=C3)Br)O
InChI
InChI=1S/C14H10BrN3OS/c15-9-5-7-10(8-6-9)18-13(16-17-14(18)20)11-3-1-2-4-12(11)19/h1-8,19H,(H,17,20)
InChIKey
KUMSNWAQJIDGRP-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

346.9728 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.98008 159.8
[M+Na]+ 369.96202 174.5
[M-H]- 345.96552 167.5
[M+NH4]+ 365.00662 174.9
[M+K]+ 385.93596 159.5
[M+H-H2O]+ 329.97006 159.3
[M+HCOO]- 391.97100 173.6
[M+CH3COO]- 405.98665 173.4
[M+Na-2H]- 367.94747 163.0
[M]+ 346.97225 178.8
[M]- 346.97335 178.8
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

patents stripe