CID 505174

3-[(4-amino-3,5-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C23H21Cl2N5O3
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C(=C2)Cl)N)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H21Cl2N5O3/c1-29(2)23(33)15-5-3-6-16(11-15)30(13-14-9-17(24)21(26)18(25)10-14)20(32)12-19(31)22-27-7-4-8-28-22/h3-11H,12-13,26H2,1-2H3
InChIKey
QFVVOLKGXPWBSQ-UHFFFAOYSA-N
Compound name
3-[(4-amino-3,5-dichlorophenyl)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

485.10214 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.10942 211.1
[M+Na]+ 508.09136 216.9
[M-H]- 484.09486 219.8
[M+NH4]+ 503.13596 216.9
[M+K]+ 524.06530 212.4
[M+H-H2O]+ 468.09940 200.4
[M+HCOO]- 530.10034 223.3
[M+CH3COO]- 544.11599 248.0
[M+Na-2H]- 506.07681 209.6
[M]+ 485.10159 217.2
[M]- 485.10269 217.2
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.