CID 13479555

1-methanesulfinyl-3-methoxybenzene

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

COC1=CC(=CC=C1)S(=O)C

InChI

InChI=1S/C8H10O2S/c1-10-7-4-3-5-8(6-7)11(2)9/h3-6H,1-2H3

InChIKey

VTOBHSCIWASWJP-UHFFFAOYSA-N

Compound name

1-methoxy-3-methylsulfinylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 170.04015 Da
Monoisotopic Mass: 1.0
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]+	171.047426	131.5
[M+Na]+	193.029368	140.3
[M-H]-	169.032874	135.9
[M+NH4]+	188.073973	152.7
[M+K]+	209.003308	138.6
[M+H-H2O]+	153.037410	126.1
[M+HCOO]-	215.038351	150.7
[M+CH3COO]-	229.054001	177.4
[M+Na-2H]-	191.014816	135.1
[M]+	170.03960142	135.2
[M]-	170.04069858	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe