CID 504913

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

Structural Information

Molecular Formula
C21H16ClNO4
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C3=CC=CC=C3Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C21H16ClNO4/c22-17-7-3-4-8-18(17)23(20(25)12-19(24)21(26)27)13-14-9-10-15-5-1-2-6-16(15)11-14/h1-11H,12-13H2,(H,26,27)
InChIKey
XMSHMNUJRPEBIT-UHFFFAOYSA-N
Compound name
4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.07678 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08406 185.6
[M+Na]+ 404.06600 191.5
[M-H]- 380.06950 192.7
[M+NH4]+ 399.11060 198.0
[M+K]+ 420.03994 186.8
[M+H-H2O]+ 364.07404 177.7
[M+HCOO]- 426.07498 201.3
[M+CH3COO]- 440.09063 220.3
[M+Na-2H]- 402.05145 187.3
[M]+ 381.07623 189.6
[M]- 381.07733 189.6
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.