CID 2735504

4-[4-(benzyloxy)phenyl]-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C15H13N3OS
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)N3C=NNC3=S
InChI
InChI=1S/C15H13N3OS/c20-15-17-16-11-18(15)13-6-8-14(9-7-13)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,17,20)
InChIKey
UQYPEQICHUHUQM-UHFFFAOYSA-N
Compound name
4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.07794 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.085216 162.5
[M+Na]+ 306.067158 172.6
[M-H]- 282.070664 167.9
[M+NH4]+ 301.111763 176.0
[M+K]+ 322.041098 165.6
[M+H-H2O]+ 266.075200 153.6
[M+HCOO]- 328.076141 179.0
[M+CH3COO]- 342.091791 173.9
[M+Na-2H]- 304.052606 164.7
[M]+ 283.07739142 163.7
[M]- 283.07848858 163.7
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.