CID 3069023

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

Structural Information

Molecular Formula
C16H16N4OS
SMILES
CC1=C(C(=CC=C1)NCN2C(=S)OC(=N2)C3=CC=NC=C3)C
InChI
InChI=1S/C16H16N4OS/c1-11-4-3-5-14(12(11)2)18-10-20-16(22)21-15(19-20)13-6-8-17-9-7-13/h3-9,18H,10H2,1-2H3
InChIKey
YKGURFVQBCYCJB-UHFFFAOYSA-N
Compound name
3-[(2,3-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]+ 313.11178 172.3
[M+Na]+ 335.09372 183.5
[M-H]- 311.09722 180.2
[M+NH4]+ 330.13832 184.2
[M+K]+ 351.06766 177.7
[M+H-H2O]+ 295.10176 163.0
[M+HCOO]- 357.10270 190.0
[M+CH3COO]- 371.11835 184.0
[M+Na-2H]- 333.07917 173.9
[M]+ 312.10395 176.3
[M]- 312.10505 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.