CID 5273914

Oxo-{4-[4-(2-oxo-acetyl)-phenoxy]-phenyl}-acetaldehyde, dihydrate

Structural Information

Molecular Formula
C16H14O7
SMILES
C1=CC(=CC=C1C(=O)C(O)O)OC2=CC=C(C=C2)C(=O)C(O)O
InChI
InChI=1S/C16H14O7/c17-13(15(19)20)9-1-5-11(6-2-9)23-12-7-3-10(4-8-12)14(18)16(21)22/h1-8,15-16,19-22H
InChIKey
LSWGDCWIVCKUAH-UHFFFAOYSA-N
Compound name
1-[4-[4-(2,2-dihydroxyacetyl)phenoxy]phenyl]-2,2-dihydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.07394 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08122 168.0
[M+Na]+ 341.06316 172.2
[M-H]- 317.06666 169.4
[M+NH4]+ 336.10776 178.5
[M+K]+ 357.03710 170.3
[M+H-H2O]+ 301.07120 160.7
[M+HCOO]- 363.07214 183.4
[M+CH3COO]- 377.08779 198.1
[M+Na-2H]- 339.04861 167.3
[M]+ 318.07339 167.3
[M]- 318.07449 167.3
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.