CID 504901

4-[3,4-dichloro-n-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C21H15Cl2NO4
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C21H15Cl2NO4/c22-17-8-7-16(10-18(17)23)24(20(26)11-19(25)21(27)28)12-13-5-6-14-3-1-2-4-15(14)9-13/h1-10H,11-12H2,(H,27,28)
InChIKey
YXZNBGBJUHVBCR-UHFFFAOYSA-N
Compound name
4-[3,4-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0378 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.04508 189.6
[M+Na]+ 438.02702 196.9
[M-H]- 414.03052 196.5
[M+NH4]+ 433.07162 201.6
[M+K]+ 454.00096 191.3
[M+H-H2O]+ 398.03506 182.9
[M+HCOO]- 460.03600 200.5
[M+CH3COO]- 474.05165 225.4
[M+Na-2H]- 436.01247 190.2
[M]+ 415.03725 195.8
[M]- 415.03835 195.8
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.