CID 16372

3-(sulfanylcarbamoyl)-l-alanine

Structural Information

Molecular Formula

C₄H₈N₂O₃S

SMILES

C([C@@H](C(=O)O)N)C(=O)NS

InChI

InChI=1S/C4H8N2O3S/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

InChIKey

XIQSDJATPSOWKM-REOHCLBHSA-N

Compound name

(2S)-2-amino-4-oxo-4-(sulfanylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 164.02556 Da
Monoisotopic Mass: -2.5
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]+	165.03284	133.0
[M+Na]+	187.01478	138.2
[M-H]-	163.01828	131.4
[M+NH4]+	182.05938	151.9
[M+K]+	202.98872	137.3
[M+H-H2O]+	147.02282	127.3
[M+HCOO]-	209.02376	149.4
[M+CH3COO]-	223.03941	177.8
[M+Na-2H]-	185.00023	133.1
[M]+	164.02501	131.7
[M]-	164.02611	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe