CID 935005

573697-24-2

Structural Information

Molecular Formula
C17H18N4O2S
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2N)SCC3=CC(=CC=C3)OC
InChI
InChI=1S/C17H18N4O2S/c1-22-14-8-6-13(7-9-14)16-19-20-17(21(16)18)24-11-12-4-3-5-15(10-12)23-2/h3-10H,11,18H2,1-2H3
InChIKey
KBHUPKLENJIJJL-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.11505 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12233 179.5
[M+Na]+ 365.10427 193.5
[M+NH4]+ 360.14887 186.5
[M+K]+ 381.07821 186.2
[M-H]- 341.10777 184.4
[M+Na-2H]- 363.08972 187.9
[M]+ 342.11450 183.3
[M]- 342.11560 183.3
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.