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]+ 438.14665 203.8
[M+Na]+ 460.12859 208.8
[M-H]- 436.13209 211.8
[M+NH4]+ 455.17319 214.8
[M+K]+ 476.10253 204.8
[M+H-H2O]+ 420.13663 195.4
[M+HCOO]- 482.13757 217.9
[M+CH3COO]- 496.15322 233.3
[M+Na-2H]- 458.11404 204.8
[M]+ 437.13882 210.3
[M]- 437.13992 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.