CID 98463948

4-(chlorosulfonyl)-1,5-dimethyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H7ClN2O4S
SMILES
CC1=C(C(=NN1C)C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C6H7ClN2O4S/c1-3-5(14(7,12)13)4(6(10)11)8-9(3)2/h1-2H3,(H,10,11)
InChIKey
PGAIMINCJFLYCN-UHFFFAOYSA-N
Compound name
4-chlorosulfonyl-1,5-dimethylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.9815 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.988776 144.3
[M+Na]+ 260.970718 156.3
[M-H]- 236.974224 145.8
[M+NH4]+ 256.015323 162.4
[M+K]+ 276.944658 152.8
[M+H-H2O]+ 220.978760 140.0
[M+HCOO]- 282.979701 155.5
[M+CH3COO]- 296.995351 183.3
[M+Na-2H]- 258.956166 145.3
[M]+ 237.98095142 150.4
[M]- 237.98204858 150.4
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.