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 163.5
[M+Na]+ 383.97768 177.3
[M-H]- 359.98118 171.8
[M+NH4]+ 379.02228 178.4
[M+K]+ 399.95162 163.1
[M+H-H2O]+ 343.98572 162.4
[M+HCOO]- 405.98666 178.4
[M+CH3COO]- 420.00231 177.0
[M+Na-2H]- 381.96313 167.2
[M]+ 360.98791 184.0
[M]- 360.98901 184.0
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