CID 22193709

N-(2-methoxyphenyl)-n-[(4-methylphenyl)sulfonyl]glycine

Structural Information

Molecular Formula

C₁₆H₁₇NO₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC=CC=C2OC

InChI

InChI=1S/C16H17NO5S/c1-12-7-9-13(10-8-12)23(20,21)17(11-16(18)19)14-5-3-4-6-15(14)22-2/h3-10H,11H2,1-2H3,(H,18,19)

InChIKey

SMXMNTDYRZRWTM-UHFFFAOYSA-N

Compound name

2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 335.08273 Da
Monoisotopic Mass: 2.6
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]+	336.090006	174.2
[M+Na]+	358.071948	180.6
[M-H]-	334.075454	181.0
[M+NH4]+	353.116553	187.5
[M+K]+	374.045888	178.0
[M+H-H2O]+	318.079990	166.3
[M+HCOO]-	380.080931	191.6
[M+CH3COO]-	394.096581	209.2
[M+Na-2H]-	356.057396	176.7
[M]+	335.08218142	179.4
[M]-	335.08327858	179.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe