CID 504941

4-[n-(2-naphthylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C23H15F6NO4
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C23H15F6NO4/c24-22(25,26)16-8-17(23(27,28)29)10-18(9-16)30(20(32)11-19(31)21(33)34)12-13-5-6-14-3-1-2-4-15(14)7-13/h1-10H,11-12H2,(H,33,34)
InChIKey
GKKGPFDVMLPEHY-UHFFFAOYSA-N
Compound name
4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.0905 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.09778 206.8
[M+Na]+ 506.07972 213.1
[M-H]- 482.08322 206.2
[M+NH4]+ 501.12432 214.1
[M+K]+ 522.05366 208.4
[M+H-H2O]+ 466.08776 193.3
[M+HCOO]- 528.08870 216.3
[M+CH3COO]- 542.10435 239.2
[M+Na-2H]- 504.06517 205.7
[M]+ 483.08995 201.2
[M]- 483.09105 201.2
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.