CID 1340288

381194-08-7

Structural Information

Molecular Formula
C15H12BrN3OS
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)COC3=CC=C(C=C3)Br
InChI
InChI=1S/C15H12BrN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,21)
InChIKey
FSTYDAWBWDPPTN-UHFFFAOYSA-N
Compound name
3-[(4-bromophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

360.98846 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.99574 166.0
[M+Na]+ 383.97768 171.7
[M+NH4]+ 379.02228 170.3
[M+K]+ 399.95162 170.1
[M-H]- 359.98118 168.6
[M+Na-2H]- 381.96313 172.0
[M]+ 360.98791 166.8
[M]- 360.98901 166.8
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