CID 505568

Tert-butyl 4-[3,4-dichloro-n-[(7-cyano-2-naphthyl)methyl]anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C26H22Cl2N2O4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=C(C=C1)C=CC(=C2)C#N)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C26H22Cl2N2O4/c1-26(2,3)34-25(33)23(31)13-24(32)30(20-8-9-21(27)22(28)12-20)15-17-5-7-18-6-4-16(14-29)10-19(18)11-17/h4-12H,13,15H2,1-3H3
InChIKey
MLTHCXWJIMILLR-UHFFFAOYSA-N
Compound name
tert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.09567 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.10295 222.3
[M+Na]+ 519.08489 231.8
[M-H]- 495.08839 228.4
[M+NH4]+ 514.12949 230.9
[M+K]+ 535.05883 224.0
[M+H-H2O]+ 479.09293 208.9
[M+HCOO]- 541.09387 228.8
[M+CH3COO]- 555.10952 248.9
[M+Na-2H]- 517.07034 219.9
[M]+ 496.09512 225.1
[M]- 496.09622 225.1
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.