CID 3842050

618441-37-5

Structural Information

Molecular Formula
C16H14BrN3OS
SMILES
CC1=CC=C(C=C1)OCC2=NNC(=S)N2C3=CC=CC=C3Br
InChI
InChI=1S/C16H14BrN3OS/c1-11-6-8-12(9-7-11)21-10-15-18-19-16(22)20(15)14-5-3-2-4-13(14)17/h2-9H,10H2,1H3,(H,19,22)
InChIKey
DKHZYQWLCUJNFH-UHFFFAOYSA-N
Compound name
4-(2-bromophenyl)-3-[(4-methylphenoxy)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

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.01138 168.0
[M+Na]+ 397.99332 182.2
[M-H]- 373.99682 176.6
[M+NH4]+ 393.03792 182.7
[M+K]+ 413.96726 167.7
[M+H-H2O]+ 358.00136 166.9
[M+HCOO]- 420.00230 182.6
[M+CH3COO]- 434.01795 181.4
[M+Na-2H]- 395.97877 170.6
[M]+ 375.00355 189.2
[M]- 375.00465 189.2
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.