CID 920367

364615-65-6

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₂S

SMILES

CCC1=NC2=C(C3=C1CCCC3)C(=C(S2)C(=O)OC)N

InChI

InChI=1S/C15H18N2O2S/c1-3-10-8-6-4-5-7-9(8)11-12(16)13(15(18)19-2)20-14(11)17-10/h3-7,16H2,1-2H3

InChIKey

IDKXWTFMQLZAJB-UHFFFAOYSA-N

Compound name

methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.1089 Da
Monoisotopic Mass: 4.5
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]+	291.116176	164.8
[M+Na]+	313.098118	174.3
[M-H]-	289.101624	168.9
[M+NH4]+	308.142723	183.8
[M+K]+	329.072058	169.8
[M+H-H2O]+	273.106160	158.8
[M+HCOO]-	335.107101	180.0
[M+CH3COO]-	349.122751	176.6
[M+Na-2H]-	311.083566	165.9
[M]+	290.10835142	168.4
[M]-	290.10944858	168.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.