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: 28
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]+	228.068886	150.9
[M+Na]+	250.050828	158.3
[M-H]-	226.054334	154.6
[M+NH4]+	245.095433	170.9
[M+K]+	266.024768	156.8
[M+H-H2O]+	210.058870	145.3
[M+HCOO]-	272.059811	168.6
[M+CH3COO]-	286.075461	191.0
[M+Na-2H]-	248.036276	147.8
[M]+	227.06106142	154.0
[M]-	227.06215858	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe