CID 13202256

Refchem:539785

Structural Information

Molecular Formula

C₁₀H₁₃NS

SMILES

CSC1=CC2=C(CNCC2)C=C1

InChI

InChI=1S/C10H13NS/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-3,6,11H,4-5,7H2,1H3

InChIKey

WJQBGWFWCGJQHK-UHFFFAOYSA-N

Compound name

6-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 179.07687 Da
Monoisotopic Mass: 1.8
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]+	180.084146	135.2
[M+Na]+	202.066088	142.5
[M-H]-	178.069594	136.6
[M+NH4]+	197.110693	155.1
[M+K]+	218.040028	138.2
[M+H-H2O]+	162.074130	129.3
[M+HCOO]-	224.075071	148.6
[M+CH3COO]-	238.090721	147.3
[M+Na-2H]-	200.051536	140.0
[M]+	179.07632142	132.8
[M]-	179.07741858	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe