CID 2819266

Km-01221

Structural Information

Molecular Formula
C17H13Cl2N3O3S2
SMILES
CSC1=NNC(=C1S(=O)(=O)C2=CC=C(C=C2)Cl)NC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H13Cl2N3O3S2/c1-26-17-14(27(24,25)13-8-6-12(19)7-9-13)15(21-22-17)20-16(23)10-2-4-11(18)5-3-10/h2-9H,1H3,(H2,20,21,22,23)
InChIKey
OOEJKNSQVFIOEF-UHFFFAOYSA-N
Compound name
4-chloro-N-[4-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-1H-pyrazol-5-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.97754 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.98482 195.3
[M+Na]+ 463.96676 205.4
[M-H]- 439.97026 201.9
[M+NH4]+ 459.01136 205.3
[M+K]+ 479.94070 196.6
[M+H-H2O]+ 423.97480 189.3
[M+HCOO]- 485.97574 196.7
[M+CH3COO]- 499.99139 204.0
[M+Na-2H]- 461.95221 194.3
[M]+ 440.97699 201.0
[M]- 440.97809 201.0
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.