CID 4713531

4-[(butan-2-yl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula

C₁₁H₁₅NO₄S

SMILES

CCC(C)NS(=O)(=O)C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C11H15NO4S/c1-3-8(2)12-17(15,16)10-6-4-9(5-7-10)11(13)14/h4-8,12H,3H2,1-2H3,(H,13,14)

InChIKey

WANWYPLZKGZMTG-UHFFFAOYSA-N

Compound name

4-(butan-2-ylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 257.07217 Da
Monoisotopic Mass: 1.7
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]+	258.079446	154.9
[M+Na]+	280.061388	161.1
[M-H]-	256.064894	157.2
[M+NH4]+	275.105993	171.0
[M+K]+	296.035328	158.4
[M+H-H2O]+	240.069430	148.8
[M+HCOO]-	302.070371	170.7
[M+CH3COO]-	316.086021	192.5
[M+Na-2H]-	278.046836	157.0
[M]+	257.07162142	157.2
[M]-	257.07271858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe