CID 3069021

84249-76-3

Structural Information

Molecular Formula
C15H14N4O2S
SMILES
COC1=CC=C(C=C1)NCN2C(=S)OC(=N2)C3=CC=NC=C3
InChI
InChI=1S/C15H14N4O2S/c1-20-13-4-2-12(3-5-13)17-10-19-15(22)21-14(18-19)11-6-8-16-9-7-11/h2-9,17H,10H2,1H3
InChIKey
GKFFLIJFJNMTFF-UHFFFAOYSA-N
Compound name
3-[(4-methoxyanilino)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

314.08374 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.091016 170.1
[M+Na]+ 337.072958 180.6
[M-H]- 313.076464 177.9
[M+NH4]+ 332.117563 181.6
[M+K]+ 353.046898 175.7
[M+H-H2O]+ 297.081000 160.7
[M+HCOO]- 359.081941 188.4
[M+CH3COO]- 373.097591 181.8
[M+Na-2H]- 335.058406 173.2
[M]+ 314.08319142 174.7
[M]- 314.08428858 174.7
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.