CID 121598755

Methyl 4-(chlorosulfonyl)-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C5H5ClN2O4S
SMILES
COC(=O)C1=C(C=NN1)S(=O)(=O)Cl
InChI
InChI=1S/C5H5ClN2O4S/c1-12-5(9)4-3(2-7-8-4)13(6,10)11/h2H,1H3,(H,7,8)
InChIKey
BCMJFQDHTATADQ-UHFFFAOYSA-N
Compound name
methyl 4-chlorosulfonyl-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.96585 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.97313 141.4
[M+Na]+ 246.95507 152.2
[M-H]- 222.95857 142.3
[M+NH4]+ 241.99967 159.5
[M+K]+ 262.92901 149.0
[M+H-H2O]+ 206.96311 136.6
[M+HCOO]- 268.96405 152.9
[M+CH3COO]- 282.97970 177.1
[M+Na-2H]- 244.94052 144.0
[M]+ 223.96530 146.2
[M]- 223.96640 146.2
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.