CID 505590

Tert-butyl 4-[n-(2-naphthylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C27H23F6NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C27H23F6NO4/c1-25(2,3)38-24(37)22(35)14-23(36)34(15-16-8-9-17-6-4-5-7-18(17)10-16)21-12-19(26(28,29)30)11-20(13-21)27(31,32)33/h4-13H,14-15H2,1-3H3
InChIKey
LJVSJWNFLVTBES-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.15314 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.16042 223.9
[M+Na]+ 562.14236 229.4
[M-H]- 538.14586 224.4
[M+NH4]+ 557.18696 229.9
[M+K]+ 578.11630 225.6
[M+H-H2O]+ 522.15040 210.2
[M+HCOO]- 584.15134 232.0
[M+CH3COO]- 598.16699 251.8
[M+Na-2H]- 560.12781 222.7
[M]+ 539.15259 220.6
[M]- 539.15369 220.6
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.