CID 505163

3-[(3,4-dibromo-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C23H20Br2N4O3
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)Br)Br)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H20Br2N4O3/c1-28(2)23(32)16-5-3-6-17(12-16)29(14-15-7-8-18(24)19(25)11-15)21(31)13-20(30)22-26-9-4-10-27-22/h3-12H,13-14H2,1-2H3
InChIKey
KGTCCABHNZMVKB-UHFFFAOYSA-N
Compound name
3-[(3,4-dibromophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.99023 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.99751 196.1
[M+Na]+ 580.97945 201.3
[M-H]- 556.98295 206.2
[M+NH4]+ 576.02405 203.8
[M+K]+ 596.95339 187.4
[M+H-H2O]+ 540.98749 199.4
[M+HCOO]- 602.98843 209.3
[M+CH3COO]- 617.00408 247.6
[M+Na-2H]- 578.96490 197.6
[M]+ 557.98968 231.5
[M]- 557.99078 231.5
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.