CID 45089570

712262-13-0

Structural Information

Molecular Formula

C₈H₁₁NO₃S

SMILES

COCC1=C(SC(=C1)N)C(=O)OC

InChI

InChI=1S/C8H11NO3S/c1-11-4-5-3-6(9)13-7(5)8(10)12-2/h3H,4,9H2,1-2H3

InChIKey

POTSTZPYKIFMKY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 201.04596 Da
Monoisotopic Mass: 1.1
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]+	202.05324	142.0
[M+Na]+	224.03518	150.6
[M-H]-	200.03868	145.9
[M+NH4]+	219.07978	163.3
[M+K]+	240.00912	149.1
[M+H-H2O]+	184.04322	136.4
[M+HCOO]-	246.04416	162.3
[M+CH3COO]-	260.05981	184.0
[M+Na-2H]-	222.02063	142.1
[M]+	201.04541	146.3
[M]-	201.04651	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe