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]+ 284.08522 162.5
[M+Na]+ 306.06716 172.6
[M-H]- 282.07066 167.9
[M+NH4]+ 301.11176 176.0
[M+K]+ 322.04110 165.6
[M+H-H2O]+ 266.07520 153.6
[M+HCOO]- 328.07614 179.0
[M+CH3COO]- 342.09179 173.9
[M+Na-2H]- 304.05261 164.7
[M]+ 283.07739 163.7
[M]- 283.07849 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.