CID 6478999

4-[2-(3-cyanopropoxy)-5-[(e)-styryl]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C22H19NO5
SMILES
C1=CC=C(C=C1)/C=C/C2=CC(=C(C=C2)OCCCC#N)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C22H19NO5/c23-12-4-5-13-28-21-11-10-17(9-8-16-6-2-1-3-7-16)14-18(21)19(24)15-20(25)22(26)27/h1-3,6-11,14H,4-5,13,15H2,(H,26,27)/b9-8+
InChIKey
YEFXVMCNKNQNJZ-CMDGGOBGSA-N
Compound name
4-[2-(3-cyanopropoxy)-5-[(E)-2-phenylethenyl]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.1263 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13358 194.4
[M+Na]+ 400.11552 201.2
[M-H]- 376.11902 197.6
[M+NH4]+ 395.16012 203.4
[M+K]+ 416.08946 195.2
[M+H-H2O]+ 360.12356 179.3
[M+HCOO]- 422.12450 209.8
[M+CH3COO]- 436.14015 224.6
[M+Na-2H]- 398.10097 192.2
[M]+ 377.12575 191.6
[M]- 377.12685 191.6
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.