CID 3069024

1,3,4-oxadiazole-2(3h)-thione, 3-(((3,5-dimethylphenyl)amino)methyl)-5-(4-pyridinyl)-

Structural Information

Molecular Formula
C16H16N4OS
SMILES
CC1=CC(=CC(=C1)NCN2C(=S)OC(=N2)C3=CC=NC=C3)C
InChI
InChI=1S/C16H16N4OS/c1-11-7-12(2)9-14(8-11)18-10-20-16(22)21-15(19-20)13-3-5-17-6-4-13/h3-9,18H,10H2,1-2H3
InChIKey
KJGSZBKTBZHZCO-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylanilino)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1045 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.111776 172.3
[M+Na]+ 335.093718 183.5
[M-H]- 311.097224 180.2
[M+NH4]+ 330.138323 184.2
[M+K]+ 351.067658 177.7
[M+H-H2O]+ 295.101760 163.0
[M+HCOO]- 357.102701 190.0
[M+CH3COO]- 371.118351 184.0
[M+Na-2H]- 333.079166 173.9
[M]+ 312.10395142 176.3
[M]- 312.10504858 176.3
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.