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 177.3
[M+Na]+ 381.09782 183.5
[M-H]- 357.10132 179.7
[M+NH4]+ 376.14242 190.0
[M+K]+ 397.07176 182.6
[M+H-H2O]+ 341.10586 172.0
[M+HCOO]- 403.10680 188.5
[M+CH3COO]- 417.12245 207.5
[M+Na-2H]- 379.08327 179.9
[M]+ 358.10805 185.0
[M]- 358.10915 185.0
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.