CID 66625

4-chloro-3-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid

Structural Information

Molecular Formula
C10H9ClN2O4S
SMILES
CC1=NN(C(=O)C1)C2=C(C=CC(=C2)S(=O)(=O)O)Cl
InChI
InChI=1S/C10H9ClN2O4S/c1-6-4-10(14)13(12-6)9-5-7(18(15,16)17)2-3-8(9)11/h2-3,5H,4H2,1H3,(H,15,16,17)
InChIKey
UWLNKHDLVZEYKQ-UHFFFAOYSA-N
Compound name
4-chloro-3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

48
Patents

287.99716 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.00444 159.3
[M+Na]+ 310.98638 171.2
[M-H]- 286.98988 163.7
[M+NH4]+ 306.03098 175.3
[M+K]+ 326.96032 166.1
[M+H-H2O]+ 270.99442 153.8
[M+HCOO]- 332.99536 170.3
[M+CH3COO]- 347.01101 191.7
[M+Na-2H]- 308.97183 160.2
[M]+ 287.99661 164.2
[M]- 287.99771 164.2
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