CID 366176

Nsc634503

Structural Information

Molecular Formula
C23H19ClN2O3
SMILES
CCC1=C(C(=CC=C1)CC)NC(=O)C(C#N)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C23H19ClN2O3/c1-3-13-8-7-9-14(4-2)20(13)26-23(29)17(12-25)18-19(24)22(28)16-11-6-5-10-15(16)21(18)27/h5-11,17H,3-4H2,1-2H3,(H,26,29)
InChIKey
CEPOONXTYNXFSS-UHFFFAOYSA-N
Compound name
2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyano-N-(2,6-diethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.10843 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11571 202.0
[M+Na]+ 429.09765 212.9
[M-H]- 405.10115 207.9
[M+NH4]+ 424.14225 213.2
[M+K]+ 445.07159 203.8
[M+H-H2O]+ 389.10569 188.3
[M+HCOO]- 451.10663 214.1
[M+CH3COO]- 465.12228 236.1
[M+Na-2H]- 427.08310 200.1
[M]+ 406.10788 200.5
[M]- 406.10898 200.5
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.