CID 3069022

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

Structural Information

Molecular Formula
C15H14N4OS
SMILES
CC1=CC=C(C=C1)NCN2C(=S)OC(=N2)C3=CC=NC=C3
InChI
InChI=1S/C15H14N4OS/c1-11-2-4-13(5-3-11)17-10-19-15(21)20-14(18-19)12-6-8-16-9-7-12/h2-9,17H,10H2,1H3
InChIKey
AEQSHNQFYHOPQA-UHFFFAOYSA-N
Compound name
3-[(4-methylanilino)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

298.08884 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09612 167.1
[M+Na]+ 321.07806 177.9
[M-H]- 297.08156 174.8
[M+NH4]+ 316.12266 179.4
[M+K]+ 337.05200 172.4
[M+H-H2O]+ 281.08610 157.8
[M+HCOO]- 343.08704 185.2
[M+CH3COO]- 357.10269 179.0
[M+Na-2H]- 319.06351 170.0
[M]+ 298.08829 170.3
[M]- 298.08939 170.3
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.