CID 942264

1-(2-phenylethyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

Structural Information

Molecular Formula
C18H18N2S
SMILES
C1CCC2=C(C(=S)NC(=C2C1)CCC3=CC=CC=C3)C#N
InChI
InChI=1S/C18H18N2S/c19-12-16-14-8-4-5-9-15(14)17(20-18(16)21)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,20,21)
InChIKey
OEEZBYIVAMHSRJ-UHFFFAOYSA-N
Compound name
1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.11908 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12636 167.1
[M+Na]+ 317.10830 181.1
[M+NH4]+ 312.15290 173.1
[M+K]+ 333.08224 167.1
[M-H]- 293.11180 164.6
[M+Na-2H]- 315.09375 172.0
[M]+ 294.11853 168.2
[M]- 294.11963 168.2
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.