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]+ 313.111776 170.2
[M+Na]+ 335.093718 179.7
[M-H]- 311.097224 175.7
[M+NH4]+ 330.138323 182.4
[M+K]+ 351.067658 172.2
[M+H-H2O]+ 295.101760 160.9
[M+HCOO]- 357.102701 187.3
[M+CH3COO]- 371.118351 180.9
[M+Na-2H]- 333.079166 172.1
[M]+ 312.10395142 171.5
[M]- 312.10504858 171.5
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.