CID 464841

173908-11-7

Structural Information

Molecular Formula
C13H12ClNO4S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=CC=CC=C2Cl
InChI
InChI=1S/C13H12ClNO4S/c1-2-19-13(16)11-7-5-9-15(11)20(17,18)12-8-4-3-6-10(12)14/h3-9H,2H2,1H3
InChIKey
SLYHWYGJPHJCOK-UHFFFAOYSA-N
Compound name
ethyl 1-(2-chlorophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.01755 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.02483 167.6
[M+Na]+ 336.00677 177.9
[M-H]- 312.01027 174.3
[M+NH4]+ 331.05137 184.3
[M+K]+ 351.98071 173.4
[M+H-H2O]+ 296.01481 161.7
[M+HCOO]- 358.01575 181.0
[M+CH3COO]- 372.03140 197.6
[M+Na-2H]- 333.99222 168.8
[M]+ 313.01700 175.2
[M]- 313.01810 175.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.