CID 2080625

Ethyl 4-(5-chlorothiophene-2-sulfonamido)butanoate

Structural Information

Molecular Formula

C₁₀H₁₄ClNO₄S₂

SMILES

CCOC(=O)CCCNS(=O)(=O)C1=CC=C(S1)Cl

InChI

InChI=1S/C10H14ClNO4S2/c1-2-16-9(13)4-3-7-12-18(14,15)10-6-5-8(11)17-10/h5-6,12H,2-4,7H2,1H3

InChIKey

LFYKARGWNYBPHF-UHFFFAOYSA-N

Compound name

ethyl 4-[(5-chlorothiophen-2-yl)sulfonylamino]butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.00528 Da
Monoisotopic Mass: 2.4
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]+	312.012556	168.1
[M+Na]+	333.994498	175.9
[M-H]-	309.998004	171.8
[M+NH4]+	329.039103	185.7
[M+K]+	349.968438	170.8
[M+H-H2O]+	294.002540	163.4
[M+HCOO]-	356.003481	177.2
[M+CH3COO]-	370.019131	198.5
[M+Na-2H]-	331.979946	167.9
[M]+	311.00473142	175.6
[M]-	311.00582858	175.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.