CID 3724534

92516-07-9

Structural Information

Molecular Formula
C16H16N4OS
SMILES
COC1=CC=C(C=C1)NCC2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C16H16N4OS/c1-21-14-9-7-12(8-10-14)17-11-15-18-19-16(22)20(15)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H,19,22)
InChIKey
XOJGKXJZIAJNOB-UHFFFAOYSA-N
Compound name
3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1045 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11178 170.8
[M+Na]+ 335.09372 185.0
[M+NH4]+ 330.13832 178.1
[M+K]+ 351.06766 177.2
[M-H]- 311.09722 175.6
[M+Na-2H]- 333.07917 180.0
[M]+ 312.10395 174.6
[M]- 312.10505 174.6
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.