CID 464718

180905-84-4

Structural Information

Molecular Formula

C₁₃H₁₃ClN₂O₄S

SMILES

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

InChI

InChI=1S/C13H13ClN2O4S/c1-2-20-13(17)11-4-3-7-16(11)21(18,19)12-8-9(14)5-6-10(12)15/h3-8H,2,15H2,1H3

InChIKey

SMNXJEBYPOVRHP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 328.02844 Da
Monoisotopic Mass: 2.9
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]+	329.03572	171.8
[M+Na]+	351.01766	181.8
[M-H]-	327.02116	178.1
[M+NH4]+	346.06226	187.4
[M+K]+	366.99160	176.9
[M+H-H2O]+	311.02570	165.8
[M+HCOO]-	373.02664	185.5
[M+CH3COO]-	387.04229	203.3
[M+Na-2H]-	349.00311	172.1
[M]+	328.02789	178.0
[M]-	328.02899	178.0

Literature stripe

literature stripe

Patent stripe

patents stripe