CID 510630

Bdbm50174478

Structural Information

Molecular Formula
C17H14O6
SMILES
C1=CC=C(C=C1)COC2=CC(=CC(=C2)O)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H14O6/c18-13-6-12(15(19)9-16(20)17(21)22)7-14(8-13)23-10-11-4-2-1-3-5-11/h1-8,18H,9-10H2,(H,21,22)
InChIKey
HPSUHBCSILJNCZ-UHFFFAOYSA-N
Compound name
4-(3-hydroxy-5-phenylmethoxyphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.07904 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08632 168.6
[M+Na]+ 337.06826 174.0
[M-H]- 313.07176 172.5
[M+NH4]+ 332.11286 180.8
[M+K]+ 353.04220 171.5
[M+H-H2O]+ 297.07630 160.8
[M+HCOO]- 359.07724 187.6
[M+CH3COO]- 373.09289 201.3
[M+Na-2H]- 335.05371 169.3
[M]+ 314.07849 170.3
[M]- 314.07959 170.3
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.