CID 505577

Tert-butyl 4-[3,4-dichloro-n-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C23H24Cl2FNO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CCCC1=CC=C(C=C1)F)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C23H24Cl2FNO4/c1-23(2,3)31-22(30)20(28)14-21(29)27(17-10-11-18(24)19(25)13-17)12-4-5-15-6-8-16(26)9-7-15/h6-11,13H,4-5,12,14H2,1-3H3
InChIKey
RLBYNXRKPRORHN-UHFFFAOYSA-N
Compound name
tert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.10663 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.11391 204.9
[M+Na]+ 490.09585 211.3
[M-H]- 466.09935 210.8
[M+NH4]+ 485.14045 215.1
[M+K]+ 506.06979 206.2
[M+H-H2O]+ 450.10389 197.2
[M+HCOO]- 512.10483 214.4
[M+CH3COO]- 526.12048 237.1
[M+Na-2H]- 488.08130 202.2
[M]+ 467.10608 213.0
[M]- 467.10718 213.0
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.