CID 165942711

2703781-00-2

Structural Information

Molecular Formula

C₈H₁₂O₂S₂

SMILES

CC(C)(C)C1=CC(=CS1)S(=O)O

InChI

InChI=1S/C8H12O2S2/c1-8(2,3)7-4-6(5-11-7)12(9)10/h4-5H,1-3H3,(H,9,10)

InChIKey

IIVJGLJLGFRJMF-UHFFFAOYSA-N

Compound name

5-tert-butylthiophene-3-sulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.02788 Da
Monoisotopic Mass: 2.5
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]+	205.035156	143.4
[M+Na]+	227.017098	152.2
[M-H]-	203.020604	146.2
[M+NH4]+	222.061703	164.6
[M+K]+	242.991038	148.9
[M+H-H2O]+	187.025140	139.1
[M+HCOO]-	249.026081	154.5
[M+CH3COO]-	263.041731	179.4
[M+Na-2H]-	225.002546	142.8
[M]+	204.02733142	146.4
[M]-	204.02842858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.