CID 1418096

1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2h-isoquinoline-4-carbonitrile

Structural Information

Molecular Formula
C12H14N2S
SMILES
CCC1=C2CCCCC2=C(C(=S)N1)C#N
InChI
InChI=1S/C12H14N2S/c1-2-11-9-6-4-3-5-8(9)10(7-13)12(15)14-11/h2-6H2,1H3,(H,14,15)
InChIKey
SCLRLTJBDNRRCW-UHFFFAOYSA-N
Compound name
1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

218.08777 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.09505 145.9
[M+Na]+ 241.07699 158.3
[M+NH4]+ 236.12159 151.7
[M+K]+ 257.05093 146.2
[M-H]- 217.08049 141.2
[M+Na-2H]- 239.06244 148.6
[M]+ 218.08722 146.0
[M]- 218.08832 146.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.