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 185.9
[M+Na]+ 379.10870 197.0
[M-H]- 355.11220 190.1
[M+NH4]+ 374.15330 197.5
[M+K]+ 395.08264 189.6
[M+H-H2O]+ 339.11674 171.9
[M+HCOO]- 401.11768 195.5
[M+CH3COO]- 415.13333 221.8
[M+Na-2H]- 377.09415 185.4
[M]+ 356.11893 183.9
[M]- 356.12003 183.9
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.