CID 505617

Tert-butyl 4-((3,4-difluorobenzyl){3-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C24H26F2N2O5
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)F)F)C2=CC=CC(=C2)C(=O)N(C)C
InChI
InChI=1S/C24H26F2N2O5/c1-24(2,3)33-23(32)20(29)13-21(30)28(14-15-9-10-18(25)19(26)11-15)17-8-6-7-16(12-17)22(31)27(4)5/h6-12H,13-14H2,1-5H3
InChIKey
SBQCUFXVIDGSRS-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-[(3,4-difluorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.18097 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.18825 206.9
[M+Na]+ 483.17019 210.6
[M-H]- 459.17369 213.2
[M+NH4]+ 478.21479 215.6
[M+K]+ 499.14413 210.5
[M+H-H2O]+ 443.17823 196.0
[M+HCOO]- 505.17917 225.0
[M+CH3COO]- 519.19482 245.6
[M+Na-2H]- 481.15564 202.9
[M]+ 460.18042 210.6
[M]- 460.18152 210.6
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.