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]+ 281.11070 169.9
[M+Na]+ 303.09264 181.4
[M-H]- 279.09614 174.0
[M+NH4]+ 298.13724 184.3
[M+K]+ 319.06658 172.0
[M+H-H2O]+ 263.10068 156.5
[M+HCOO]- 325.10162 179.8
[M+CH3COO]- 339.11727 179.2
[M+Na-2H]- 301.07809 171.1
[M]+ 280.10287 163.0
[M]- 280.10397 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.