CID 865762

107951-98-4

Structural Information

Molecular Formula
C17H17N3O2S
SMILES
CC1=CC=C(C=C1)N2C(=NNC2=S)COC3=CC=C(C=C3)OC
InChI
InChI=1S/C17H17N3O2S/c1-12-3-5-13(6-4-12)20-16(18-19-17(20)23)11-22-15-9-7-14(21-2)8-10-15/h3-10H,11H2,1-2H3,(H,19,23)
InChIKey
GEGCDORLSBRJGG-UHFFFAOYSA-N
Compound name
3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

327.10416 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11144 176.2
[M+Na]+ 350.09338 191.4
[M+NH4]+ 345.13798 183.3
[M+K]+ 366.06732 183.5
[M-H]- 326.09688 180.4
[M+Na-2H]- 348.07883 184.6
[M]+ 327.10361 180.1
[M]- 327.10471 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe