CID 2771110

854007-21-9

Structural Information

Molecular Formula

C₁₀H₁₃NO₃S

SMILES

CC(C)C(C(=O)O)NC(=O)C1=CC=CS1

InChI

InChI=1S/C10H13NO3S/c1-6(2)8(10(13)14)11-9(12)7-4-3-5-15-7/h3-6,8H,1-2H3,(H,11,12)(H,13,14)

InChIKey

RXZNSDOUKYEHDZ-UHFFFAOYSA-N

Compound name

3-methyl-2-(thiophene-2-carbonylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 227.06161 Da
Monoisotopic Mass: 2.2
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	152.8
[M+Na]+	250.050828	157.7
[M-H]-	226.054334	155.0
[M+NH4]+	245.095433	171.6
[M+K]+	266.024768	156.2
[M+H-H2O]+	210.058870	146.9
[M+HCOO]-	272.059811	168.7
[M+CH3COO]-	286.075461	187.6
[M+Na-2H]-	248.036276	150.4
[M]+	227.06106142	153.7
[M]-	227.06215858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe