CID 2735499

4-[4-(benzyloxy)phenyl]-5-(furan-2-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C19H15N3O2S
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)N3C(=NNC3=S)C4=CC=CO4
InChI
InChI=1S/C19H15N3O2S/c25-19-21-20-18(17-7-4-12-23-17)22(19)15-8-10-16(11-9-15)24-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,25)
InChIKey
QXDIZBGNNXNFHG-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0885 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.09578 178.6
[M+Na]+ 372.07772 190.4
[M-H]- 348.08122 189.1
[M+NH4]+ 367.12232 190.0
[M+K]+ 388.05166 184.2
[M+H-H2O]+ 332.08576 170.1
[M+HCOO]- 394.08670 196.9
[M+CH3COO]- 408.10235 190.4
[M+Na-2H]- 370.06317 178.6
[M]+ 349.08795 183.4
[M]- 349.08905 183.4
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.