CID 254456

57271-90-6

Structural Information

Molecular Formula
C16H16N2O6
SMILES
CCOC(=O)C(C#N)C1=CC(=C(C=C1O)C(C#N)C(=O)OCC)O
InChI
InChI=1S/C16H16N2O6/c1-3-23-15(21)11(7-17)9-5-14(20)10(6-13(9)19)12(8-18)16(22)24-4-2/h5-6,11-12,19-20H,3-4H2,1-2H3
InChIKey
BSJNJCUKBYCCQO-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-[4-(1-cyano-2-ethoxy-2-oxoethyl)-2,5-dihydroxyphenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.10083 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10811 185.9
[M+Na]+ 355.09005 191.7
[M+NH4]+ 350.13465 183.6
[M+K]+ 371.06399 184.2
[M-H]- 331.09355 173.4
[M+Na-2H]- 353.07550 181.9
[M]+ 332.10028 181.6
[M]- 332.10138 181.6
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.