CID 505175

[(3-chloro-4-hydroxy-benzyl)-(3-oxo-3-pyrimidin-2-yl-propanoyl)-amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C23H21ClN4O4
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)O)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H21ClN4O4/c1-27(2)23(32)16-5-3-6-17(12-16)28(14-15-7-8-19(29)18(24)11-15)21(31)13-20(30)22-25-9-4-10-26-22/h3-12,29H,13-14H2,1-2H3
InChIKey
SFHNGDUACRTXNV-UHFFFAOYSA-N
Compound name
3-[(3-chloro-4-hydroxyphenyl)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

452.12512 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.13240 203.8
[M+Na]+ 475.11434 208.5
[M-H]- 451.11784 212.0
[M+NH4]+ 470.15894 209.7
[M+K]+ 491.08828 204.9
[M+H-H2O]+ 435.12238 192.5
[M+HCOO]- 497.12332 219.1
[M+CH3COO]- 511.13897 238.6
[M+Na-2H]- 473.09979 203.7
[M]+ 452.12457 208.9
[M]- 452.12567 208.9
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.