CID 2756506

308292-45-7

Structural Information

Molecular Formula

C₁₁H₁₅NO₂S

SMILES

CC1CCC2=C(C1)SC(=C2C(=O)OC)N

InChI

InChI=1S/C11H15NO2S/c1-6-3-4-7-8(5-6)15-10(12)9(7)11(13)14-2/h6H,3-5,12H2,1-2H3

InChIKey

YHYBWJHQHFHSSW-UHFFFAOYSA-N

Compound name

methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 225.08235 Da
Monoisotopic Mass: 3.3
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]+	226.08963	149.0
[M+Na]+	248.07157	156.9
[M-H]-	224.07507	153.3
[M+NH4]+	243.11617	170.6
[M+K]+	264.04551	154.1
[M+H-H2O]+	208.07961	144.1
[M+HCOO]-	270.08055	165.4
[M+CH3COO]-	284.09620	190.3
[M+Na-2H]-	246.05702	148.6
[M]+	225.08180	149.8
[M]-	225.08290	149.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.