CID 356233

Nsc611386

Structural Information

Molecular Formula
C15H11NO5
SMILES
CCOC(=O)C(C#N)C1=CC(=O)C(=O)C2=C1C=C(C=C2)O
InChI
InChI=1S/C15H11NO5/c1-2-21-15(20)12(7-16)11-6-13(18)14(19)9-4-3-8(17)5-10(9)11/h3-6,12,17H,2H2,1H3
InChIKey
XAWSQDCNHMEUPJ-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-(7-hydroxy-3,4-dioxonaphthalen-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.06372 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.07100 164.1
[M+Na]+ 308.05294 174.7
[M-H]- 284.05644 167.1
[M+NH4]+ 303.09754 178.7
[M+K]+ 324.02688 170.3
[M+H-H2O]+ 268.06098 151.8
[M+HCOO]- 330.06192 179.9
[M+CH3COO]- 344.07757 210.2
[M+Na-2H]- 306.03839 165.6
[M]+ 285.06317 161.5
[M]- 285.06427 161.5
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.