CID 9991817

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

Structural Information

Molecular Formula
C6H7ClN2O4S
SMILES
CCOC(=O)C1=C(NN=C1)S(=O)(=O)Cl
InChI
InChI=1S/C6H7ClN2O4S/c1-2-13-6(10)4-3-8-9-5(4)14(7,11)12/h3H,2H2,1H3,(H,8,9)
InChIKey
LEQLXEAEARQQJL-UHFFFAOYSA-N
Compound name
ethyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

237.9815 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.988776 145.8
[M+Na]+ 260.970718 156.2
[M-H]- 236.974224 146.6
[M+NH4]+ 256.015323 163.4
[M+K]+ 276.944658 152.8
[M+H-H2O]+ 220.978760 140.8
[M+HCOO]- 282.979701 157.0
[M+CH3COO]- 296.995351 180.1
[M+Na-2H]- 258.956166 148.0
[M]+ 237.98095142 151.1
[M]- 237.98204858 151.1
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

patents stripe