CID 130242

S-acetylthiorphan

Structural Information

Molecular Formula

C₁₄H₁₇NO₄S

SMILES

CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)O

InChI

InChI=1S/C14H17NO4S/c1-10(16)20-9-12(14(19)15-8-13(17)18)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,19)(H,17,18)

InChIKey

DCMKACHZOPSUHN-UHFFFAOYSA-N

Compound name

2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 31
Patents: 295.08783 Da
Monoisotopic Mass: 1.5
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]+	296.09511	167.6
[M+Na]+	318.07705	174.7
[M+NH4]+	313.12165	172.7
[M+K]+	334.05099	169.4
[M-H]-	294.08055	166.9
[M+Na-2H]-	316.06250	170.0
[M]+	295.08728	168.3
[M]-	295.08838	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe