CID 1418096

95546-97-7

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.095046	150.4
[M+Na]+	241.076988	161.3
[M-H]-	217.080494	152.4
[M+NH4]+	236.121593	167.4
[M+K]+	257.050928	154.7
[M+H-H2O]+	201.085030	138.4
[M+HCOO]-	263.085971	160.6
[M+CH3COO]-	277.101621	160.8
[M+Na-2H]-	239.062436	152.6
[M]+	218.08722142	144.1
[M]-	218.08831858	144.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.