CID 374724

Nsc652916

Structural Information

Molecular Formula
C15H8ClN3OS
SMILES
C1=CC=C2C(=C1)C(=NS2)C3=NN=C(O3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C15H8ClN3OS/c16-10-7-5-9(6-8-10)14-17-18-15(20-14)13-11-3-1-2-4-12(11)21-19-13/h1-8H
InChIKey
VYERSUGCIQQFTN-UHFFFAOYSA-N
Compound name
2-(1,2-benzothiazol-3-yl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.00766 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.01494 167.4
[M+Na]+ 335.99688 182.0
[M-H]- 312.00038 177.0
[M+NH4]+ 331.04148 183.3
[M+K]+ 351.97082 176.4
[M+H-H2O]+ 296.00492 160.0
[M+HCOO]- 358.00586 181.8
[M+CH3COO]- 372.02151 180.9
[M+Na-2H]- 333.98233 169.6
[M]+ 313.00711 175.4
[M]- 313.00821 175.4
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.