CID 510787

4-[3-[(2-cyanophenyl)methoxy]-5-hydroxy-phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C18H13NO6
SMILES
C1=CC=C(C(=C1)COC2=CC(=CC(=C2)O)C(=O)CC(=O)C(=O)O)C#N
InChI
InChI=1S/C18H13NO6/c19-9-11-3-1-2-4-12(11)10-25-15-6-13(5-14(20)7-15)16(21)8-17(22)18(23)24/h1-7,20H,8,10H2,(H,23,24)
InChIKey
UNDGLCSIWVSKHF-UHFFFAOYSA-N
Compound name
4-[3-[(2-cyanophenyl)methoxy]-5-hydroxyphenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

339.07428 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08156 181.0
[M+Na]+ 362.06350 189.2
[M-H]- 338.06700 184.0
[M+NH4]+ 357.10810 191.0
[M+K]+ 378.03744 184.9
[M+H-H2O]+ 322.07154 166.9
[M+HCOO]- 384.07248 196.3
[M+CH3COO]- 398.08813 216.5
[M+Na-2H]- 360.04895 179.9
[M]+ 339.07373 177.7
[M]- 339.07483 177.7
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

patents stripe