CID 504914

4-[3,4-dichloro-n-[(7-cyano-2-naphthyl)methyl]anilino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C22H14Cl2N2O4
SMILES
C1=CC(=CC2=C1C=CC(=C2)C#N)CN(C3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C22H14Cl2N2O4/c23-18-6-5-17(9-19(18)24)26(21(28)10-20(27)22(29)30)12-14-2-4-15-3-1-13(11-25)7-16(15)8-14/h1-9H,10,12H2,(H,29,30)
InChIKey
IEKSWTVCSLNSKH-UHFFFAOYSA-N
Compound name
4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.03305 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.04033 204.2
[M+Na]+ 463.02227 214.7
[M-H]- 439.02577 209.5
[M+NH4]+ 458.06687 214.1
[M+K]+ 478.99621 206.2
[M+H-H2O]+ 423.03031 191.5
[M+HCOO]- 485.03125 212.1
[M+CH3COO]- 499.04690 237.6
[M+Na-2H]- 461.00772 202.6
[M]+ 440.03250 204.9
[M]- 440.03360 204.9
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.