CID 54688211

Tetraacetic acid lactone

Structural Information

Molecular Formula
C8H8O4
SMILES
CC(=O)CC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C8H8O4/c1-5(9)2-7-3-6(10)4-8(11)12-7/h3-4,10H,2H2,1H3
InChIKey
STVPTNMFKNDFLX-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(2-oxopropyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

168.04225 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 129.0
[M+Na]+ 191.03147 138.5
[M-H]- 167.03497 132.9
[M+NH4]+ 186.07607 147.9
[M+K]+ 207.00541 138.3
[M+H-H2O]+ 151.03951 123.8
[M+HCOO]- 213.04045 151.8
[M+CH3COO]- 227.05610 175.4
[M+Na-2H]- 189.01692 135.7
[M]+ 168.04170 131.9
[M]- 168.04280 131.9
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.