CID 44669170

885269-46-5

Structural Information

Molecular Formula

C₁₅H₁₅NO₅S

SMILES

COC1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NCC(=O)O

InChI

InChI=1S/C15H15NO5S/c1-21-13-6-2-11(3-7-13)12-4-8-14(9-5-12)22(19,20)16-10-15(17)18/h2-9,16H,10H2,1H3,(H,17,18)

InChIKey

ABJHIYYOLIFZLZ-UHFFFAOYSA-N

Compound name

2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 321.0671 Da
Monoisotopic Mass: 2.1
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]+	322.074376	170.1
[M+Na]+	344.056318	176.9
[M-H]-	320.059824	175.6
[M+NH4]+	339.100923	183.3
[M+K]+	360.030258	173.0
[M+H-H2O]+	304.064360	162.5
[M+HCOO]-	366.065301	187.4
[M+CH3COO]-	380.080951	203.0
[M+Na-2H]-	342.041766	173.7
[M]+	321.06655142	173.7
[M]-	321.06764858	173.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe