CID 13580951

Sodium 4-(propan-2-yl)benzene-1-sulfinate

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

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

InChI

InChI=1S/C9H12O2S/c1-7(2)8-3-5-9(6-4-8)12(10)11/h3-7H,1-2H3,(H,10,11)

InChIKey

USFOIOIINOTRFD-UHFFFAOYSA-N

Compound name

4-propan-2-ylbenzenesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 184.0558 Da
Monoisotopic Mass: 2.2
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]+	185.06308	136.6
[M+Na]+	207.04502	144.2
[M-H]-	183.04852	139.4
[M+NH4]+	202.08962	156.4
[M+K]+	223.01896	141.8
[M+H-H2O]+	167.05306	131.3
[M+HCOO]-	229.05400	152.9
[M+CH3COO]-	243.06965	178.6
[M+Na-2H]-	205.03047	138.1
[M]+	184.05525	138.2
[M]-	184.05635	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe