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]+ 224.973126 141.1
[M+Na]+ 246.955068 152.2
[M-H]- 222.958574 140.9
[M+NH4]+ 241.999673 158.7
[M+K]+ 262.929008 148.0
[M+H-H2O]+ 206.963110 136.9
[M+HCOO]- 268.964051 151.0
[M+CH3COO]- 282.979701 176.6
[M+Na-2H]- 244.940516 142.7
[M]+ 223.96530142 144.5
[M]- 223.96639858 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.