CID 79524

5446-58-2

Structural Information

Molecular Formula

C₁₃H₁₇NO₆S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C13H17NO6S/c1-10-2-4-11(5-3-10)21(19,20)14(8-6-12(15)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)

InChIKey

LBANXBGLPMAEBA-UHFFFAOYSA-N

Compound name

3-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 45
Patents: 315.07767 Da
Monoisotopic Mass: 0.4
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]+	316.084946	168.1
[M+Na]+	338.066888	172.8
[M-H]-	314.070394	169.8
[M+NH4]+	333.111493	181.2
[M+K]+	354.040828	170.9
[M+H-H2O]+	298.074930	161.3
[M+HCOO]-	360.075871	182.7
[M+CH3COO]-	374.091521	202.9
[M+Na-2H]-	336.052336	168.7
[M]+	315.07712142	172.6
[M]-	315.07821858	172.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe