CID 20316530

Sodium (4-methylphenyl)methanesulfinate

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

CC1=CC=C(C=C1)CS(=O)O

InChI

InChI=1S/C8H10O2S/c1-7-2-4-8(5-3-7)6-11(9)10/h2-5H,6H2,1H3,(H,9,10)

InChIKey

HEHLOWOOVUULKX-UHFFFAOYSA-N

Compound name

(4-methylphenyl)methanesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 170.04015 Da
Monoisotopic Mass: 1.4
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	132.1
[M+Na]+	193.029368	140.4
[M-H]-	169.032874	135.0
[M+NH4]+	188.073973	152.5
[M+K]+	209.003308	137.7
[M+H-H2O]+	153.037410	126.9
[M+HCOO]-	215.038351	149.7
[M+CH3COO]-	229.054001	174.7
[M+Na-2H]-	191.014816	135.1
[M]+	170.03960142	133.8
[M]-	170.04069858	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe