CID 487671

4-[[5-(4-pyridyl)-2-thioxo-1,3,4-oxadiazol-3-yl]methylamino]benzaldehyde

Structural Information

Molecular Formula
C15H12N4O2S
SMILES
C1=CC(=CC=C1C=O)NCN2C(=S)OC(=N2)C3=CC=NC=C3
InChI
InChI=1S/C15H12N4O2S/c20-9-11-1-3-13(4-2-11)17-10-19-15(22)21-14(18-19)12-5-7-16-8-6-12/h1-9,17H,10H2
InChIKey
QPVWUDXFMJBJKQ-UHFFFAOYSA-N
Compound name
4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.06808 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07536 169.9
[M+Na]+ 335.05730 180.7
[M-H]- 311.06080 177.6
[M+NH4]+ 330.10190 181.3
[M+K]+ 351.03124 175.2
[M+H-H2O]+ 295.06534 160.5
[M+HCOO]- 357.06628 188.3
[M+CH3COO]- 371.08193 181.6
[M+Na-2H]- 333.04275 172.9
[M]+ 312.06753 173.7
[M]- 312.06863 173.7
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.