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]+ 181.05290 136.8
[M+Na]+ 203.03484 143.7
[M-H]- 179.03834 136.1
[M+NH4]+ 198.07944 156.6
[M+K]+ 219.00878 143.4
[M+H-H2O]+ 163.04288 132.5
[M+HCOO]- 225.04382 151.4
[M+CH3COO]- 239.05947 175.2
[M+Na-2H]- 201.02029 138.5
[M]+ 180.04507 140.7
[M]- 180.04617 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.