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]+ 359.115876 177.3
[M+Na]+ 381.097818 183.5
[M-H]- 357.101324 179.7
[M+NH4]+ 376.142423 190.0
[M+K]+ 397.071758 182.6
[M+H-H2O]+ 341.105860 172.0
[M+HCOO]- 403.106801 188.5
[M+CH3COO]- 417.122451 207.5
[M+Na-2H]- 379.083266 179.9
[M]+ 358.10805142 185.0
[M]- 358.10914858 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.