CID 3716860

1009671-00-4

Structural Information

Molecular Formula

C₁₃H₁₉NO₄S

SMILES

CC1=CC(=C(C(=C1C)S(=O)(=O)NC(C)C(=O)O)C)C

InChI

InChI=1S/C13H19NO4S/c1-7-6-8(2)10(4)12(9(7)3)19(17,18)14-11(5)13(15)16/h6,11,14H,1-5H3,(H,15,16)

InChIKey

SVNVDQLSTLUUOY-UHFFFAOYSA-N

Compound name

2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 285.1035 Da
Monoisotopic Mass: 2.3
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]+	286.110776	161.1
[M+Na]+	308.092718	168.9
[M-H]-	284.096224	164.0
[M+NH4]+	303.137323	176.9
[M+K]+	324.066658	165.9
[M+H-H2O]+	268.100760	155.4
[M+HCOO]-	330.101701	176.0
[M+CH3COO]-	344.117351	202.4
[M+Na-2H]-	306.078166	160.4
[M]+	285.10295142	165.3
[M]-	285.10404858	165.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.