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]+ 224.973126 141.4
[M+Na]+ 246.955068 152.2
[M-H]- 222.958574 142.3
[M+NH4]+ 241.999673 159.5
[M+K]+ 262.929008 149.0
[M+H-H2O]+ 206.963110 136.6
[M+HCOO]- 268.964051 152.9
[M+CH3COO]- 282.979701 177.1
[M+Na-2H]- 244.940516 144.0
[M]+ 223.96530142 146.2
[M]- 223.96639858 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.