CID 759992

312940-43-5

Structural Information

Molecular Formula

C₁₂H₁₇NO₃S

SMILES

CC1=C(SC(=C1C(=O)O)NC(=O)C(C)(C)C)C

InChI

InChI=1S/C12H17NO3S/c1-6-7(2)17-9(8(6)10(14)15)13-11(16)12(3,4)5/h1-5H3,(H,13,16)(H,14,15)

InChIKey

OCMAKLGELUOABW-UHFFFAOYSA-N

Compound name

2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 255.09291 Da
Monoisotopic Mass: 3.4
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]+	256.100186	158.5
[M+Na]+	278.082128	166.2
[M-H]-	254.085634	161.6
[M+NH4]+	273.126733	177.5
[M+K]+	294.056068	163.7
[M+H-H2O]+	238.090170	153.8
[M+HCOO]-	300.091111	174.3
[M+CH3COO]-	314.106761	195.1
[M+Na-2H]-	276.067576	156.7
[M]+	255.09236142	162.0
[M]-	255.09345858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe