CID 505588

Tert-butyl 4-[n-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C21H21Cl2NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=CC=C2
InChI
InChI=1S/C21H21Cl2NO4/c1-21(2,3)28-20(27)18(25)12-19(26)24(15-7-5-4-6-8-15)13-14-9-10-16(22)17(23)11-14/h4-11H,12-13H2,1-3H3
InChIKey
IWWCXLAPSMDYSU-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.08478 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09206 193.9
[M+Na]+ 444.07400 200.3
[M-H]- 420.07750 201.3
[M+NH4]+ 439.11860 205.8
[M+K]+ 460.04794 196.0
[M+H-H2O]+ 404.08204 187.4
[M+HCOO]- 466.08298 205.2
[M+CH3COO]- 480.09863 227.6
[M+Na-2H]- 442.05945 193.4
[M]+ 421.08423 202.0
[M]- 421.08533 202.0
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.