CID 510795

4-[3-allyl-2-(3-cyanopropoxy)phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C17H17NO5
SMILES
C=CCC1=C(C(=CC=C1)C(=O)CC(=O)C(=O)O)OCCCC#N
InChI
InChI=1S/C17H17NO5/c1-2-6-12-7-5-8-13(14(19)11-15(20)17(21)22)16(12)23-10-4-3-9-18/h2,5,7-8H,1,3-4,6,10-11H2,(H,21,22)
InChIKey
ZNKIWIVTPZPTTO-UHFFFAOYSA-N
Compound name
4-[2-(3-cyanopropoxy)-3-prop-2-enylphenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1107 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11798 173.4
[M+Na]+ 338.09992 180.9
[M-H]- 314.10342 174.8
[M+NH4]+ 333.14452 185.4
[M+K]+ 354.07386 177.4
[M+H-H2O]+ 298.10796 160.1
[M+HCOO]- 360.10890 189.5
[M+CH3COO]- 374.12455 215.6
[M+Na-2H]- 336.08537 172.0
[M]+ 315.11015 171.9
[M]- 315.11125 171.9
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.