CID 504920

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

Structural Information

Molecular Formula
C21H15ClN2O6
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C21H15ClN2O6/c22-17-8-7-16(10-18(17)24(29)30)23(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
KGNGXPZEQISIMA-UHFFFAOYSA-N
Compound name
4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.06186 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.06914 193.8
[M+Na]+ 449.05108 197.5
[M-H]- 425.05458 200.5
[M+NH4]+ 444.09568 203.0
[M+K]+ 465.02502 190.2
[M+H-H2O]+ 409.05912 190.1
[M+HCOO]- 471.06006 210.0
[M+CH3COO]- 485.07571 222.2
[M+Na-2H]- 447.03653 196.5
[M]+ 426.06131 196.6
[M]- 426.06241 196.6
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.