CID 43060

59687-27-3

Structural Information

Molecular Formula
C10H10O8S
SMILES
C1=CC(=C(C=C1OC(=O)CCC(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C10H10O8S/c11-7-2-1-6(5-8(7)19(15,16)17)18-10(14)4-3-9(12)13/h1-2,5,11H,3-4H2,(H,12,13)(H,15,16,17)
InChIKey
NPZJXELQGBXXBT-UHFFFAOYSA-N
Compound name
4-(4-hydroxy-3-sulfophenoxy)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.00964 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.01692 156.5
[M+Na]+ 312.99886 163.2
[M-H]- 289.00236 156.2
[M+NH4]+ 308.04346 169.8
[M+K]+ 328.97280 161.0
[M+H-H2O]+ 273.00690 150.8
[M+HCOO]- 335.00784 169.5
[M+CH3COO]- 349.02349 188.6
[M+Na-2H]- 310.98431 158.1
[M]+ 290.00909 160.8
[M]- 290.01019 160.8
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.