CID 2415272

565195-75-7

Structural Information

Molecular Formula

C₁₆H₁₆ClNO₅S

SMILES

COC1=CC=C(C=C1)N(CCC(=O)O)S(=O)(=O)C2=CC(=CC=C2)Cl

InChI

InChI=1S/C16H16ClNO5S/c1-23-14-7-5-13(6-8-14)18(10-9-16(19)20)24(21,22)15-4-2-3-12(17)11-15/h2-8,11H,9-10H2,1H3,(H,19,20)

InChIKey

LGJFDSGDQCZRPF-UHFFFAOYSA-N

Compound name

3-(N-(3-chlorophenyl)sulfonyl-4-methoxyanilino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 369.04376 Da
Monoisotopic Mass: 2.7
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]+	370.051036	179.0
[M+Na]+	392.032978	186.2
[M-H]-	368.036484	186.1
[M+NH4]+	387.077583	192.0
[M+K]+	408.006918	182.1
[M+H-H2O]+	352.041020	172.2
[M+HCOO]-	414.041961	192.1
[M+CH3COO]-	428.057611	212.7
[M+Na-2H]-	390.018426	181.4
[M]+	369.04321142	186.6
[M]-	369.04430858	186.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.