CID 802327

107951-97-3

Structural Information

Molecular Formula
C16H15N3O2S
SMILES
COC1=CC=C(C=C1)OCC2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C16H15N3O2S/c1-20-13-7-9-14(10-8-13)21-11-15-17-18-16(22)19(15)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,22)
InChIKey
IPMIMUQYCSXGCJ-UHFFFAOYSA-N
Compound name
3-[(4-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

313.0885 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09578 171.2
[M+Na]+ 336.07772 186.2
[M+NH4]+ 331.12232 178.4
[M+K]+ 352.05166 178.4
[M-H]- 312.08122 175.3
[M+Na-2H]- 334.06317 180.1
[M]+ 313.08795 175.0
[M]- 313.08905 175.0
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