CID 361023

Nsc623757

Structural Information

Molecular Formula
C21H15ClN2O4
SMILES
CCOC1=CC=CC=C1NC(=O)C(C#N)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C21H15ClN2O4/c1-2-28-16-10-6-5-9-15(16)24-21(27)14(11-23)17-18(22)20(26)13-8-4-3-7-12(13)19(17)25/h3-10,14H,2H2,1H3,(H,24,27)
InChIKey
WKZKDGZXUGVVHY-UHFFFAOYSA-N
Compound name
2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyano-N-(2-ethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.07202 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.07930 195.9
[M+Na]+ 417.06124 206.7
[M-H]- 393.06474 201.9
[M+NH4]+ 412.10584 207.2
[M+K]+ 433.03518 198.6
[M+H-H2O]+ 377.06928 182.2
[M+HCOO]- 439.07022 208.9
[M+CH3COO]- 453.08587 231.7
[M+Na-2H]- 415.04669 195.8
[M]+ 394.07147 194.8
[M]- 394.07257 194.8
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.