CID 1153809

483970-23-6

Structural Information

Molecular Formula
C16H14BrN3OS
SMILES
C1=CC=C(C=C1)CN2C(=NNC2=S)COC3=CC=C(C=C3)Br
InChI
InChI=1S/C16H14BrN3OS/c17-13-6-8-14(9-7-13)21-11-15-18-19-16(22)20(15)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22)
InChIKey
RJAIQUUAVKVMNL-UHFFFAOYSA-N
Compound name
4-benzyl-3-[(4-bromophenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.0041 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.01138 170.4
[M+Na]+ 397.99332 175.9
[M+NH4]+ 393.03792 174.5
[M+K]+ 413.96726 174.1
[M-H]- 373.99682 173.0
[M+Na-2H]- 395.97877 176.1
[M]+ 375.00355 171.2
[M]- 375.00465 171.2
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.