CID 66536

84-57-1

Structural Information

Molecular Formula
C10H8Cl2N2O4S
SMILES
CC1=NN(C(=O)C1)C2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C10H8Cl2N2O4S/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18/h3-4H,2H2,1H3,(H,16,17,18)
InChIKey
KCEIVWKDBLAQKL-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

57
Patents

321.9582 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.96548 168.6
[M+Na]+ 344.94742 181.5
[M+NH4]+ 339.99202 174.6
[M+K]+ 360.92136 176.2
[M-H]- 320.95092 168.4
[M+Na-2H]- 342.93287 172.5
[M]+ 321.95765 171.2
[M]- 321.95875 171.2
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

patents stripe