CID 21119038

Schembl31472944

Structural Information

Molecular Formula

C₁₀H₁₃NO₃S₂

SMILES

CSCC[C@@H](C(=O)O)NC(=O)C1=CSC=C1

InChI

InChI=1S/C10H13NO3S2/c1-15-4-3-8(10(13)14)11-9(12)7-2-5-16-6-7/h2,5-6,8H,3-4H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1

InChIKey

AQCNLDXJHBQKRG-QMMMGPOBSA-N

Compound name

(2S)-4-methylsulfanyl-2-(thiophene-3-carbonylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 259.0337 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]+	260.040976	158.5
[M+Na]+	282.022918	163.6
[M-H]-	258.026424	160.0
[M+NH4]+	277.067523	176.1
[M+K]+	297.996858	159.9
[M+H-H2O]+	242.030960	152.3
[M+HCOO]-	304.031901	169.4
[M+CH3COO]-	318.047551	191.4
[M+Na-2H]-	280.008366	155.7
[M]+	259.03315142	160.8
[M]-	259.03424858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe