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 170.5
[M+Na]+ 336.07772 180.8
[M-H]- 312.08122 176.1
[M+NH4]+ 331.12232 182.9
[M+K]+ 352.05166 174.1
[M+H-H2O]+ 296.08576 161.4
[M+HCOO]- 358.08670 186.8
[M+CH3COO]- 372.10235 181.6
[M+Na-2H]- 334.06317 171.6
[M]+ 313.08795 173.8
[M]- 313.08905 173.8
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