CID 105472614

1785605-44-8

Structural Information

Molecular Formula
C9H14O4S
SMILES
CC(C)(C1=CCS(=O)(=O)CC1)C(=O)O
InChI
InChI=1S/C9H14O4S/c1-9(2,8(10)11)7-3-5-14(12,13)6-4-7/h3H,4-6H2,1-2H3,(H,10,11)
InChIKey
JWJLXWLEUYCKGF-UHFFFAOYSA-N
Compound name
2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.06128 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06856 143.7
[M+Na]+ 241.05050 150.8
[M-H]- 217.05400 145.9
[M+NH4]+ 236.09510 163.8
[M+K]+ 257.02444 149.0
[M+H-H2O]+ 201.05854 139.8
[M+HCOO]- 263.05948 157.4
[M+CH3COO]- 277.07513 180.8
[M+Na-2H]- 239.03595 147.3
[M]+ 218.06073 144.5
[M]- 218.06183 144.5
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.