CID 525338

2,6-dimethylthioanisole

Structural Information

Molecular Formula

C₉H₁₂S

SMILES

CC1=C(C(=CC=C1)C)SC

InChI

InChI=1S/C9H12S/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-3H3

InChIKey

ITVXUDPAZIIEKD-UHFFFAOYSA-N

Compound name

1,3-dimethyl-2-methylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 189
Patents: 152.06598 Da
Monoisotopic Mass: 3.2
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]+	153.07326	127.9
[M+Na]+	175.05520	137.5
[M-H]-	151.05870	132.5
[M+NH4]+	170.09980	150.5
[M+K]+	191.02914	134.8
[M+H-H2O]+	135.06324	123.0
[M+HCOO]-	197.06418	147.2
[M+CH3COO]-	211.07983	177.6
[M+Na-2H]-	173.04065	131.5
[M]+	152.06543	130.8
[M]-	152.06653	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe