CID 57393848

Chembl1917121

Structural Information

Molecular Formula
C13H7N5OS2
SMILES
C1=CN=C(N=C1)SC2=NN=C(O2)C3=CC=C(C=C3)N=C=S
InChI
InChI=1S/C13H7N5OS2/c20-8-16-10-4-2-9(3-5-10)11-17-18-13(19-11)21-12-14-6-1-7-15-12/h1-7H
InChIKey
QHTSHLGYCJSCDA-UHFFFAOYSA-N
Compound name
2-(4-isothiocyanatophenyl)-5-pyrimidin-2-ylsulfanyl-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.00922 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.01650 166.3
[M+Na]+ 335.99844 178.9
[M-H]- 312.00194 173.9
[M+NH4]+ 331.04304 177.6
[M+K]+ 351.97238 172.5
[M+H-H2O]+ 296.00648 157.6
[M+HCOO]- 358.00742 180.5
[M+CH3COO]- 372.02307 178.1
[M+Na-2H]- 333.98389 169.1
[M]+ 313.00867 170.6
[M]- 313.00977 170.6
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.