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 167.7
[M+Na]+ 397.99332 181.1
[M-H]- 373.99682 175.9
[M+NH4]+ 393.03792 182.1
[M+K]+ 413.96726 166.6
[M+H-H2O]+ 358.00136 166.4
[M+HCOO]- 420.00230 182.2
[M+CH3COO]- 434.01795 180.8
[M+Na-2H]- 395.97877 171.0
[M]+ 375.00355 188.5
[M]- 375.00465 188.5
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.