CID 3857138

65054-83-3

Structural Information

Molecular Formula

C₁₃H₁₇NO₄S

SMILES

COC1=CC=CC=C1C(=O)NC(CCSC)C(=O)O

InChI

InChI=1S/C13H17NO4S/c1-18-11-6-4-3-5-9(11)12(15)14-10(13(16)17)7-8-19-2/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)

InChIKey

DHVHARWVSABRLB-UHFFFAOYSA-N

Compound name

2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 283.08783 Da
Monoisotopic Mass: 1.8
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]+	284.095106	164.3
[M+Na]+	306.077048	168.8
[M-H]-	282.080554	166.0
[M+NH4]+	301.121653	179.2
[M+K]+	322.050988	166.3
[M+H-H2O]+	266.085090	157.3
[M+HCOO]-	328.086031	179.7
[M+CH3COO]-	342.101681	199.0
[M+Na-2H]-	304.062496	163.4
[M]+	283.08728142	167.8
[M]-	283.08837858	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe