CID 108837

Ethyl 3-sulfamoylbenzoate

Structural Information

Molecular Formula

C₉H₁₁NO₄S

SMILES

CCOC(=O)C1=CC(=CC=C1)S(=O)(=O)N

InChI

InChI=1S/C9H11NO4S/c1-2-14-9(11)7-4-3-5-8(6-7)15(10,12)13/h3-6H,2H2,1H3,(H2,10,12,13)

InChIKey

BKFKPPZXMYZMDJ-UHFFFAOYSA-N

Compound name

ethyl 3-sulfamoylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 13
Patents: 229.04088 Da
Monoisotopic Mass: 0.6
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]+	230.04816	148.2
[M+Na]+	252.03010	157.7
[M+NH4]+	247.07470	154.5
[M+K]+	268.00404	152.3
[M-H]-	228.03360	148.1
[M+Na-2H]-	250.01555	152.4
[M]+	229.04033	149.7
[M]-	229.04143	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe