CID 2866188

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

Structural Information

Molecular Formula

C₁₃H₁₉NO₂S

SMILES

CCCOC(=O)C1=C(SC2=C1CCC(C2)C)N

InChI

InChI=1S/C13H19NO2S/c1-3-6-16-13(15)11-9-5-4-8(2)7-10(9)17-12(11)14/h8H,3-7,14H2,1-2H3

InChIKey

ZHNHZQACSOEZEP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 253.11365 Da
Monoisotopic Mass: 4.2
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]+	254.120926	158.0
[M+Na]+	276.102868	165.0
[M-H]-	252.106374	161.9
[M+NH4]+	271.147473	178.5
[M+K]+	292.076808	161.7
[M+H-H2O]+	236.110910	152.7
[M+HCOO]-	298.111851	173.7
[M+CH3COO]-	312.127501	196.3
[M+Na-2H]-	274.088316	156.6
[M]+	253.11310142	159.5
[M]-	253.11419858	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.