CID 464782

173908-42-4

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₄S

SMILES

COC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)N)Cl

InChI

InChI=1S/C12H11ClN2O4S/c1-19-12(16)10-3-2-6-15(10)20(17,18)11-7-8(14)4-5-9(11)13/h2-7H,14H2,1H3

InChIKey

LVZACSJDWUBPCK-UHFFFAOYSA-N

Compound name

methyl 1-(5-amino-2-chlorophenyl)sulfonylpyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 314.01282 Da
Monoisotopic Mass: 2.0
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]+	315.020096	167.4
[M+Na]+	337.002038	177.9
[M-H]-	313.005544	173.9
[M+NH4]+	332.046643	183.6
[M+K]+	352.975978	173.1
[M+H-H2O]+	297.010080	161.6
[M+HCOO]-	359.011021	181.4
[M+CH3COO]-	373.026671	200.3
[M+Na-2H]-	334.987486	168.1
[M]+	314.01227142	173.2
[M]-	314.01336858	173.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.