CID 43183344

1132673-09-6

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S

SMILES

C1=CC2=C(C(=C1)CSCC(C(=O)O)N)N=CC=C2

InChI

InChI=1S/C13H14N2O2S/c14-11(13(16)17)8-18-7-10-4-1-3-9-5-2-6-15-12(9)10/h1-6,11H,7-8,14H2,(H,16,17)

InChIKey

DFSXQFGNGPYFJZ-UHFFFAOYSA-N

Compound name

2-amino-3-(quinolin-8-ylmethylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.0776 Da
Monoisotopic Mass: -0.1
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]+	263.084876	156.4
[M+Na]+	285.066818	162.8
[M-H]-	261.070324	157.4
[M+NH4]+	280.111423	171.9
[M+K]+	301.040758	158.3
[M+H-H2O]+	245.074860	149.4
[M+HCOO]-	307.075801	170.5
[M+CH3COO]-	321.091451	195.0
[M+Na-2H]-	283.052266	159.3
[M]+	262.07705142	157.1
[M]-	262.07814858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.