CID 406095

Nsc724038

Structural Information

Molecular Formula
C17H12ClN5OS
SMILES
C1=CC=C(C=C1)NC2=NN=C(S2)C3=NN(C=C3O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H12ClN5OS/c18-11-6-8-13(9-7-11)23-10-14(24)15(22-23)16-20-21-17(25-16)19-12-4-2-1-3-5-12/h1-10,24H,(H,19,21)
InChIKey
KGXFRCCEZJGQMV-UHFFFAOYSA-N
Compound name
3-(5-anilino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)pyrazol-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.0451 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.05238 180.3
[M+Na]+ 392.03432 192.9
[M-H]- 368.03782 189.2
[M+NH4]+ 387.07892 191.6
[M+K]+ 408.00826 184.6
[M+H-H2O]+ 352.04236 171.0
[M+HCOO]- 414.04330 194.5
[M+CH3COO]- 428.05895 191.5
[M+Na-2H]- 390.01977 180.8
[M]+ 369.04455 185.5
[M]- 369.04565 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.