CID 91805098

2839157-94-5

Structural Information

Molecular Formula
C6H12O4S
SMILES
CC(C)(C)OC(=O)CS(=O)O
InChI
InChI=1S/C6H12O4S/c1-6(2,3)10-5(7)4-11(8)9/h4H2,1-3H3,(H,8,9)
InChIKey
FYHPKDDQHXACEW-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.04562 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.052896 136.8
[M+Na]+ 203.034838 143.7
[M-H]- 179.038344 136.1
[M+NH4]+ 198.079443 156.6
[M+K]+ 219.008778 143.4
[M+H-H2O]+ 163.042880 132.5
[M+HCOO]- 225.043821 151.4
[M+CH3COO]- 239.059471 175.2
[M+Na-2H]- 201.020286 138.5
[M]+ 180.04507142 140.7
[M]- 180.04616858 140.7
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.