CID 2849452

132628-97-8

Structural Information

Molecular Formula

C₁₂H₁₅NS

SMILES

CC1(CC2=CC=CC=C2C(=N1)SC)C

InChI

InChI=1S/C12H15NS/c1-12(2)8-9-6-4-5-7-10(9)11(13-12)14-3/h4-7H,8H2,1-3H3

InChIKey

IAYIROUIYOEEAO-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 26
Patents: 205.09251 Da
Monoisotopic Mass: 2.8
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]+	206.099786	142.0
[M+Na]+	228.081728	151.8
[M-H]-	204.085234	145.7
[M+NH4]+	223.126333	164.1
[M+K]+	244.055668	148.1
[M+H-H2O]+	188.089770	136.2
[M+HCOO]-	250.090711	157.7
[M+CH3COO]-	264.106361	155.3
[M+Na-2H]-	226.067176	147.8
[M]+	205.09196142	144.3
[M]-	205.09305858	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe