CID 937347

577790-48-8

Structural Information

Molecular Formula
C17H18N4OS
SMILES
CC1=CC=CC=C1CSC2=NN=C(N2N)C3=CC=C(C=C3)OC
InChI
InChI=1S/C17H18N4OS/c1-12-5-3-4-6-14(12)11-23-17-20-19-16(21(17)18)13-7-9-15(22-2)10-8-13/h3-10H,11,18H2,1-2H3
InChIKey
NICDIWMXKHUYRK-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.12012 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12740 176.1
[M+Na]+ 349.10934 190.6
[M+NH4]+ 344.15394 183.7
[M+K]+ 365.08328 182.7
[M-H]- 325.11284 181.5
[M+Na-2H]- 347.09479 184.9
[M]+ 326.11957 180.2
[M]- 326.12067 180.2
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.