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 150.4
[M+Na]+ 241.07699 161.3
[M-H]- 217.08049 152.4
[M+NH4]+ 236.12159 167.4
[M+K]+ 257.05093 154.7
[M+H-H2O]+ 201.08503 138.4
[M+HCOO]- 263.08597 160.6
[M+CH3COO]- 277.10162 160.8
[M+Na-2H]- 239.06244 152.6
[M]+ 218.08722 144.1
[M]- 218.08832 144.1
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.