CID 112345

69912-94-3

Structural Information

Molecular Formula

C₁₀H₁₃NO₃S

SMILES

CC(C)C(=O)C1=CC(=C(S1)N)C(=O)OC

InChI

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

InChIKey

JIJDUOOFWYFDAE-UHFFFAOYSA-N

Compound name

methyl 2-amino-5-(2-methylpropanoyl)thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 227.06161 Da
Monoisotopic Mass: 2.7
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]+	228.06889	151.9
[M+Na]+	250.05083	159.6
[M+NH4]+	245.09543	158.5
[M+K]+	266.02477	156.3
[M-H]-	226.05433	151.8
[M+Na-2H]-	248.03628	153.6
[M]+	227.06106	153.0
[M]-	227.06216	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe