CID 3006485

Nsc724041

Structural Information

Molecular Formula
C11H7ClN4O2S
SMILES
C1=CC(=CC=C1N2C=C(C(=N2)C3=NNC(=S)O3)O)Cl
InChI
InChI=1S/C11H7ClN4O2S/c12-6-1-3-7(4-2-6)16-5-8(17)9(15-16)10-13-14-11(19)18-10/h1-5,17H,(H,14,19)
InChIKey
WVMKBFOKYSWGER-UHFFFAOYSA-N
Compound name
5-[1-(4-chlorophenyl)-4-hydroxypyrazol-3-yl]-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.99783 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.00511 160.7
[M+Na]+ 316.98705 175.3
[M-H]- 292.99055 166.2
[M+NH4]+ 312.03165 173.8
[M+K]+ 332.96099 169.0
[M+H-H2O]+ 276.99509 153.7
[M+HCOO]- 338.99603 172.5
[M+CH3COO]- 353.01168 173.3
[M+Na-2H]- 314.97250 160.5
[M]+ 293.99728 166.1
[M]- 293.99838 166.1
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.