CID 49807285

1297611-70-1

Structural Information

Molecular Formula

C₆H₇ClN₂O₄S

SMILES

CCOC(=O)C1=NNC(=C1)S(=O)(=O)Cl

InChI

InChI=1S/C6H7ClN2O4S/c1-2-13-6(10)4-3-5(9-8-4)14(7,11)12/h3H,2H2,1H3,(H,8,9)

InChIKey

AQSLQVMVVMEJMB-UHFFFAOYSA-N

Compound name

ethyl 5-chlorosulfonyl-1H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 237.9815 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe