CID 464838

173908-32-2

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄S

SMILES

COC(=O)C1=CC=CN1S(=O)(=O)C2=CC=CC=C2N

InChI

InChI=1S/C12H12N2O4S/c1-18-12(15)10-6-4-8-14(10)19(16,17)11-7-3-2-5-9(11)13/h2-8H,13H2,1H3

InChIKey

RSNQLJRUYQQTLC-UHFFFAOYSA-N

Compound name

methyl 1-(2-aminophenyl)sulfonylpyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 280.0518 Da
Monoisotopic Mass: 1.9
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]+	281.059076	161.2
[M+Na]+	303.041018	170.2
[M-H]-	279.044524	167.2
[M+NH4]+	298.085623	177.5
[M+K]+	319.014958	167.0
[M+H-H2O]+	263.049060	154.3
[M+HCOO]-	325.050001	179.8
[M+CH3COO]-	339.065651	195.4
[M+Na-2H]-	301.026466	162.9
[M]+	280.05125142	164.6
[M]-	280.05234858	164.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.