CID 510749

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

Structural Information

Molecular Formula
C24H17NO5
SMILES
C1=CC=C(C=C1)C2=CC(=C(C=C2)C#N)COC3=CC=CC(=C3)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C24H17NO5/c25-14-19-10-9-17(16-5-2-1-3-6-16)11-20(19)15-30-21-8-4-7-18(12-21)22(26)13-23(27)24(28)29/h1-12H,13,15H2,(H,28,29)
InChIKey
BOGJQSDVEQCZLY-UHFFFAOYSA-N
Compound name
4-[3-[(2-cyano-5-phenylphenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

399.1107 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.11798 202.2
[M+Na]+ 422.09992 209.8
[M-H]- 398.10342 207.9
[M+NH4]+ 417.14452 209.8
[M+K]+ 438.07386 202.9
[M+H-H2O]+ 382.10796 186.0
[M+HCOO]- 444.10890 217.5
[M+CH3COO]- 458.12455 228.9
[M+Na-2H]- 420.08537 200.2
[M]+ 399.11015 198.3
[M]- 399.11125 198.3
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

patents stripe