CID 2756554

184174-81-0

Structural Information

Molecular Formula

C₁₁H₁₅NO₂S

SMILES

COC(=O)C1=C(SC2=C1CCCCC2)N

InChI

InChI=1S/C11H15NO2S/c1-14-11(13)9-7-5-3-2-4-6-8(7)15-10(9)12/h2-6,12H2,1H3

InChIKey

BDPLKEMLVDUYRR-UHFFFAOYSA-N

Compound name

methyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 225.08235 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]+	226.08963	148.9
[M+Na]+	248.07157	153.6
[M-H]-	224.07507	153.9
[M+NH4]+	243.11617	168.6
[M+K]+	264.04551	155.3
[M+H-H2O]+	208.07961	144.2
[M+HCOO]-	270.08055	164.5
[M+CH3COO]-	284.09620	190.4
[M+Na-2H]-	246.05702	148.5
[M]+	225.08180	145.8
[M]-	225.08290	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe