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 180.4
[M+Na]+ 355.09005 188.0
[M-H]- 331.09355 182.0
[M+NH4]+ 350.13465 188.4
[M+K]+ 371.06399 186.4
[M+H-H2O]+ 315.09809 165.1
[M+HCOO]- 377.09903 188.8
[M+CH3COO]- 391.11468 230.4
[M+Na-2H]- 353.07550 176.7
[M]+ 332.10028 174.6
[M]- 332.10138 174.6
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.