CID 510707

Benzenebutanoic acid, 2-(3-cyano-3,3-diphenylpropoxy)-a,g-dioxo-

Structural Information

Molecular Formula
C26H21NO5
SMILES
C1=CC=C(C=C1)C(CCOC2=CC=CC=C2C(=O)CC(=O)C(=O)O)(C#N)C3=CC=CC=C3
InChI
InChI=1S/C26H21NO5/c27-18-26(19-9-3-1-4-10-19,20-11-5-2-6-12-20)15-16-32-24-14-8-7-13-21(24)22(28)17-23(29)25(30)31/h1-14H,15-17H2,(H,30,31)
InChIKey
PAYLNYAFLCIBGI-UHFFFAOYSA-N
Compound name
4-[2-(3-cyano-3,3-diphenylpropoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.14197 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.14925 212.6
[M+Na]+ 450.13119 218.1
[M-H]- 426.13469 217.5
[M+NH4]+ 445.17579 218.6
[M+K]+ 466.10513 211.2
[M+H-H2O]+ 410.13923 196.2
[M+HCOO]- 472.14017 225.8
[M+CH3COO]- 486.15582 232.1
[M+Na-2H]- 448.11664 211.6
[M]+ 427.14142 208.0
[M]- 427.14252 208.0
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.