CID 505567

Tert-butyl 4-[2-chloro-n-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C25H24ClNO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC=CC=C3Cl
InChI
InChI=1S/C25H24ClNO4/c1-25(2,3)31-24(30)22(28)15-23(29)27(21-11-7-6-10-20(21)26)16-17-12-13-18-8-4-5-9-19(18)14-17/h4-14H,15-16H2,1-3H3
InChIKey
DXALUMWEEQMLGF-UHFFFAOYSA-N
Compound name
tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.13937 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.146646 203.8
[M+Na]+ 460.128588 208.8
[M-H]- 436.132094 211.8
[M+NH4]+ 455.173193 214.8
[M+K]+ 476.102528 204.8
[M+H-H2O]+ 420.136630 195.4
[M+HCOO]- 482.137571 217.9
[M+CH3COO]- 496.153221 233.3
[M+Na-2H]- 458.114036 204.8
[M]+ 437.13882142 210.3
[M]- 437.13991858 210.3
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.