CID 19382814

Sodium 3,4-dimethylbenzene-1-sulfinate

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

CC1=C(C=C(C=C1)S(=O)O)C

InChI

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

InChIKey

YNOZDBHIJZOXCD-UHFFFAOYSA-N

Compound name

3,4-dimethylbenzenesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 170.04015 Da
Monoisotopic Mass: 2.4
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]+	171.04743	131.2
[M+Na]+	193.02937	140.4
[M-H]-	169.03287	134.4
[M+NH4]+	188.07397	151.9
[M+K]+	209.00331	137.7
[M+H-H2O]+	153.03741	126.3
[M+HCOO]-	215.03835	148.8
[M+CH3COO]-	229.05400	175.9
[M+Na-2H]-	191.01482	133.6
[M]+	170.03960	133.3
[M]-	170.04070	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe