CID 3052505

S-triazole-2-thiol, 5-(4-biphenoxymethyl)-1-(p-bromophenyl)-

Structural Information

Molecular Formula
C21H16BrN3OS
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)OCC3=NNC(=S)N3C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H16BrN3OS/c22-17-8-10-18(11-9-17)25-20(23-24-21(25)27)14-26-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-13H,14H2,(H,24,27)
InChIKey
GTHZTFKGLNSVEV-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.01974 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.02702 185.4
[M+Na]+ 460.00896 198.4
[M-H]- 436.01246 196.4
[M+NH4]+ 455.05356 197.0
[M+K]+ 475.98290 183.2
[M+H-H2O]+ 420.01700 183.3
[M+HCOO]- 482.01794 199.5
[M+CH3COO]- 496.03359 197.4
[M+Na-2H]- 457.99441 187.7
[M]+ 437.01919 205.4
[M]- 437.02029 205.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.