CID 2809680

Mls000850022

Structural Information

Molecular Formula

C₁₃H₁₇NO₄S

SMILES

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

InChI

InChI=1S/C13H17NO4S/c1-8(15)12-9(4-5-19-12)14-10(16)6-13(2,3)7-11(17)18/h4-5H,6-7H2,1-3H3,(H,14,16)(H,17,18)

InChIKey

PAJGEVOTEJPDMX-UHFFFAOYSA-N

Compound name

5-[(2-acetylthiophen-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 283.08783 Da
Monoisotopic Mass: 2.0
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]+	284.095106	166.7
[M+Na]+	306.077048	171.9
[M-H]-	282.080554	168.8
[M+NH4]+	301.121653	183.5
[M+K]+	322.050988	169.6
[M+H-H2O]+	266.085090	161.1
[M+HCOO]-	328.086031	181.6
[M+CH3COO]-	342.101681	198.4
[M+Na-2H]-	304.062496	164.7
[M]+	283.08728142	169.9
[M]-	283.08837858	169.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.