CID 86600833

Schembl1581595

Structural Information

Molecular Formula
C17H16ClN3O5S
SMILES
CCOC(=O)C1CC(=NN1C2=C(C=CC=N2)Cl)OS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H16ClN3O5S/c1-2-25-17(22)14-11-15(20-21(14)16-13(18)9-6-10-19-16)26-27(23,24)12-7-4-3-5-8-12/h3-10,14H,2,11H2,1H3
InChIKey
VCXPTRFMCANKBH-UHFFFAOYSA-N
Compound name
ethyl 5-(benzenesulfonyloxy)-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

409.04993 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.05721 191.2
[M+Na]+ 432.03915 200.3
[M-H]- 408.04265 198.0
[M+NH4]+ 427.08375 200.7
[M+K]+ 448.01309 195.5
[M+H-H2O]+ 392.04719 182.3
[M+HCOO]- 454.04813 200.7
[M+CH3COO]- 468.06378 214.0
[M+Na-2H]- 430.02460 191.5
[M]+ 409.04938 198.6
[M]- 409.05048 198.6
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.