CID 464839

142529-00-8

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₆S

SMILES

CCOC(=O)C1=CC=CN1S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C13H12N2O6S/c1-2-21-13(16)11-7-5-9-14(11)22(19,20)12-8-4-3-6-10(12)15(17)18/h3-9H,2H2,1H3

InChIKey

VFHJYKJGNBSYMB-UHFFFAOYSA-N

Compound name

ethyl 1-(2-nitrophenyl)sulfonylpyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 324.0416 Da
Monoisotopic Mass: 2.3
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]+	325.04888	170.9
[M+Na]+	347.03082	177.9
[M-H]-	323.03432	177.2
[M+NH4]+	342.07542	184.6
[M+K]+	363.00476	171.1
[M+H-H2O]+	307.03886	168.1
[M+HCOO]-	369.03980	189.6
[M+CH3COO]-	383.05545	194.8
[M+Na-2H]-	345.01627	175.4
[M]+	324.04105	174.0
[M]-	324.04215	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe