CID 2811524

Maybridge3_001980

Structural Information

Molecular Formula

C₁₀H₁₃NO₃S

SMILES

CC1=C(SC=C1)CNC(=O)CCC(=O)O

InChI

InChI=1S/C10H13NO3S/c1-7-4-5-15-8(7)6-11-9(12)2-3-10(13)14/h4-5H,2-3,6H2,1H3,(H,11,12)(H,13,14)

InChIKey

YTZDJWXZPIYUGQ-UHFFFAOYSA-N

Compound name

4-[(3-methylthiophen-2-yl)methylamino]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 227.06161 Da
Monoisotopic Mass: 0.5
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]+	228.068886	151.3
[M+Na]+	250.050828	157.7
[M-H]-	226.054334	153.6
[M+NH4]+	245.095433	170.6
[M+K]+	266.024768	155.0
[M+H-H2O]+	210.058870	145.4
[M+HCOO]-	272.059811	169.2
[M+CH3COO]-	286.075461	187.0
[M+Na-2H]-	248.036276	150.4
[M]+	227.06106142	153.7
[M]-	227.06215858	153.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.