CID 14604

Etebenecid

Structural Information

Molecular Formula

C₁₁H₁₅NO₄S

SMILES

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

InChI

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

InChIKey

UACOQEQOBAQRDQ-UHFFFAOYSA-N

Compound name

4-(diethylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 20
References: 290
Patents: 257.07217 Da
Monoisotopic Mass: 2.2
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	154.6
[M+Na]+	280.06139	161.3
[M-H]-	256.06489	158.4
[M+NH4]+	275.10599	171.5
[M+K]+	296.03533	159.5
[M+H-H2O]+	240.06943	148.3
[M+HCOO]-	302.07037	171.9
[M+CH3COO]-	316.08602	194.9
[M+Na-2H]-	278.04684	157.1
[M]+	257.07162	158.9
[M]-	257.07272	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe