CID 920402

3-mercapto-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile

Structural Information

Molecular Formula
C17H16N2S
SMILES
CC1=CC=C(C=C1)C2=C3CCCCC3=C(C(=S)N2)C#N
InChI
InChI=1S/C17H16N2S/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15(10-18)17(20)19-16/h6-9H,2-5H2,1H3,(H,19,20)
InChIKey
WSBLVDBNRGBMFY-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-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

280.10342 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.110696 169.9
[M+Na]+ 303.092638 181.4
[M-H]- 279.096144 174.0
[M+NH4]+ 298.137243 184.3
[M+K]+ 319.066578 172.0
[M+H-H2O]+ 263.100680 156.5
[M+HCOO]- 325.101621 179.8
[M+CH3COO]- 339.117271 179.2
[M+Na-2H]- 301.078086 171.1
[M]+ 280.10287142 163.0
[M]- 280.10396858 163.0
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.