CID 53621968

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

Structural Information

Molecular Formula
C5H5ClN2O4S
SMILES
CC1=C(C(=NN1)C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C5H5ClN2O4S/c1-2-4(13(6,11)12)3(5(9)10)8-7-2/h1H3,(H,7,8)(H,9,10)
InChIKey
ZALBGUDWOJPTJJ-UHFFFAOYSA-N
Compound name
4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.96585 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.97313 141.1
[M+Na]+ 246.95507 152.2
[M-H]- 222.95857 140.9
[M+NH4]+ 241.99967 158.7
[M+K]+ 262.92901 148.0
[M+H-H2O]+ 206.96311 136.9
[M+HCOO]- 268.96405 151.0
[M+CH3COO]- 282.97970 176.6
[M+Na-2H]- 244.94052 142.7
[M]+ 223.96530 144.5
[M]- 223.96640 144.5
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.