CID 794595

1576-46-1

Structural Information

Molecular Formula

C₁₁H₁₅NO₄S

SMILES

CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C(=O)O

InChI

InChI=1S/C11H15NO4S/c1-3-12(4-2)17(15,16)10-7-5-6-9(8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)

InChIKey

BIXIGFOEUQAXDL-UHFFFAOYSA-N

Compound name

3-(diethylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 52
Patents: 257.07217 Da
Monoisotopic Mass: 1.3
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]+	258.07945	156.2
[M+Na]+	280.06139	165.2
[M+NH4]+	275.10599	162.1
[M+K]+	296.03533	160.0
[M-H]-	256.06489	156.0
[M+Na-2H]-	278.04684	160.1
[M]+	257.07162	157.6
[M]-	257.07272	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe