CID 2031096

385786-70-9

Structural Information

Molecular Formula

C₁₉H₂₀N₂O₃S

SMILES

COC1=CC(=CC(=C1OC)OC)C2=C3CCCCC3=C(C(=S)N2)C#N

InChI

InChI=1S/C19H20N2O3S/c1-22-15-8-11(9-16(23-2)18(15)24-3)17-13-7-5-4-6-12(13)14(10-20)19(25)21-17/h8-9H,4-7H2,1-3H3,(H,21,25)

InChIKey

WQNSIXHQRYXOHX-UHFFFAOYSA-N

Compound name

3-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 356.11948 Da
Monoisotopic Mass: 2.8
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]+	357.126756	185.9
[M+Na]+	379.108698	197.0
[M-H]-	355.112204	190.1
[M+NH4]+	374.153303	197.5
[M+K]+	395.082638	189.6
[M+H-H2O]+	339.116740	171.9
[M+HCOO]-	401.117681	195.5
[M+CH3COO]-	415.133331	221.8
[M+Na-2H]-	377.094146	185.4
[M]+	356.11893142	183.9
[M]-	356.12002858	183.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.