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]+ 333.108106 180.4
[M+Na]+ 355.090048 188.0
[M-H]- 331.093554 182.0
[M+NH4]+ 350.134653 188.4
[M+K]+ 371.063988 186.4
[M+H-H2O]+ 315.098090 165.1
[M+HCOO]- 377.099031 188.8
[M+CH3COO]- 391.114681 230.4
[M+Na-2H]- 353.075496 176.7
[M]+ 332.10028142 174.6
[M]- 332.10137858 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.