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
1
Annotation Hits

0
References

42
Patents

315.07767 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08495 168.1
[M+Na]+ 338.06689 172.8
[M-H]- 314.07039 169.8
[M+NH4]+ 333.11149 181.2
[M+K]+ 354.04083 170.9
[M+H-H2O]+ 298.07493 161.3
[M+HCOO]- 360.07587 182.7
[M+CH3COO]- 374.09152 202.9
[M+Na-2H]- 336.05234 168.7
[M]+ 315.07712 172.6
[M]- 315.07822 172.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe