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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.12676 178.2
[M+Na]+ 379.10870 191.5
[M+NH4]+ 374.15330 182.4
[M+K]+ 395.08264 179.4
[M-H]- 355.11220 174.5
[M+Na-2H]- 377.09415 181.2
[M]+ 356.11893 178.7
[M]- 356.12003 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.