CID 704547

Chembl1917123

Structural Information

Molecular Formula
C15H10N4OS2
SMILES
C1=CC(=CC=C1C2=NN=C(O2)SCC3=CC=NC=C3)N=C=S
InChI
InChI=1S/C15H10N4OS2/c21-10-17-13-3-1-12(2-4-13)14-18-19-15(20-14)22-9-11-5-7-16-8-6-11/h1-8H,9H2
InChIKey
QYLFGBIQUZWVOK-UHFFFAOYSA-N
Compound name
2-(4-isothiocyanatophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.0296 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.03688 171.0
[M+Na]+ 349.01882 182.6
[M-H]- 325.02232 179.6
[M+NH4]+ 344.06342 183.2
[M+K]+ 364.99276 176.2
[M+H-H2O]+ 309.02686 162.5
[M+HCOO]- 371.02780 185.9
[M+CH3COO]- 385.04345 182.7
[M+Na-2H]- 347.00427 173.1
[M]+ 326.02905 175.6
[M]- 326.03015 175.6
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.