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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.03516 143.4
[M+Na]+ 227.01710 152.2
[M-H]- 203.02060 146.2
[M+NH4]+ 222.06170 164.6
[M+K]+ 242.99104 148.9
[M+H-H2O]+ 187.02514 139.1
[M+HCOO]- 249.02608 154.5
[M+CH3COO]- 263.04173 179.4
[M+Na-2H]- 225.00255 142.8
[M]+ 204.02733 146.4
[M]- 204.02843 146.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.