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 175.3
[M+Na]+ 350.09338 185.9
[M-H]- 326.09688 181.1
[M+NH4]+ 345.13798 187.4
[M+K]+ 366.06732 179.0
[M+H-H2O]+ 310.10142 166.2
[M+HCOO]- 372.10236 191.2
[M+CH3COO]- 386.11801 186.2
[M+Na-2H]- 348.07883 175.1
[M]+ 327.10361 179.3
[M]- 327.10471 179.3
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