CID 68253689

61482-34-6

Structural Information

Molecular Formula

C₁₀H₁₄O₃S

SMILES

CC1=CC(=CC(=C1S(=O)(=O)C)C)OC

InChI

InChI=1S/C10H14O3S/c1-7-5-9(13-3)6-8(2)10(7)14(4,11)12/h5-6H,1-4H3

InChIKey

IGTACSQQISZYGQ-UHFFFAOYSA-N

Compound name

5-methoxy-1,3-dimethyl-2-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 5
Patents: 214.06636 Da
Monoisotopic Mass: 1.9
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]+	215.07364	141.9
[M+Na]+	237.05558	152.3
[M-H]-	213.05908	146.8
[M+NH4]+	232.10018	162.0
[M+K]+	253.02952	150.0
[M+H-H2O]+	197.06362	136.9
[M+HCOO]-	259.06456	160.3
[M+CH3COO]-	273.08021	186.4
[M+Na-2H]-	235.04103	145.2
[M]+	214.06581	148.0
[M]-	214.06691	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe