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 173.3
[M+Na]+ 317.10830 183.6
[M-H]- 293.11180 176.8
[M+NH4]+ 312.15290 186.9
[M+K]+ 333.08224 173.9
[M+H-H2O]+ 277.11634 159.5
[M+HCOO]- 339.11728 182.9
[M+CH3COO]- 353.13293 181.9
[M+Na-2H]- 315.09375 174.7
[M]+ 294.11853 166.3
[M]- 294.11963 166.3
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.