CID 3042393

Propanoic acid, 2,2-dimethyl-, 2-sulfo-1,4-phenylene ester, sodium salt

Structural Information

Molecular Formula
C16H22O7S
SMILES
CC(C)(C)C(=O)OC1=CC(=C(C=C1)OC(=O)C(C)(C)C)S(=O)(=O)O
InChI
InChI=1S/C16H22O7S/c1-15(2,3)13(17)22-10-7-8-11(12(9-10)24(19,20)21)23-14(18)16(4,5)6/h7-9H,1-6H3,(H,19,20,21)
InChIKey
JSNYAVHMFXXQEO-UHFFFAOYSA-N
Compound name
2,5-bis(2,2-dimethylpropanoyloxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1086 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11588 181.5
[M+Na]+ 381.09782 188.5
[M+NH4]+ 376.14242 184.3
[M+K]+ 397.07176 186.4
[M-H]- 357.10132 177.4
[M+Na-2H]- 379.08327 182.6
[M]+ 358.10805 181.5
[M]- 358.10915 181.5
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.