CID 510753

4-[3-[1-(2-cyano-3-methyl-phenyl)ethoxy]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C20H17NO5
SMILES
CC1=C(C(=CC=C1)C(C)OC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O)C#N
InChI
InChI=1S/C20H17NO5/c1-12-5-3-8-16(17(12)11-21)13(2)26-15-7-4-6-14(9-15)18(22)10-19(23)20(24)25/h3-9,13H,10H2,1-2H3,(H,24,25)
InChIKey
NTMMMZNCJWSSPO-UHFFFAOYSA-N
Compound name
4-[3-[1-(2-cyano-3-methylphenyl)ethoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.1107 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11798 186.0
[M+Na]+ 374.09992 193.8
[M-H]- 350.10342 190.0
[M+NH4]+ 369.14452 196.2
[M+K]+ 390.07386 189.6
[M+H-H2O]+ 334.10796 171.7
[M+HCOO]- 396.10890 201.0
[M+CH3COO]- 410.12455 222.6
[M+Na-2H]- 372.08537 183.2
[M]+ 351.11015 183.2
[M]- 351.11125 183.2
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.