CID 505122

2-chloro-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide

Structural Information

Molecular Formula
C25H19ClN4O3
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C3=CC(=C(C=C3)C(=O)N)Cl)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C25H19ClN4O3/c26-21-13-19(8-9-20(21)24(27)33)30(23(32)14-22(31)25-28-10-3-11-29-25)15-16-6-7-17-4-1-2-5-18(17)12-16/h1-13H,14-15H2,(H2,27,33)
InChIKey
WXBNTFMRUFBBAS-UHFFFAOYSA-N
Compound name
2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.11456 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.12184 206.7
[M+Na]+ 481.10378 212.1
[M-H]- 457.10728 214.7
[M+NH4]+ 476.14838 212.7
[M+K]+ 497.07772 206.1
[M+H-H2O]+ 441.11182 194.8
[M+HCOO]- 503.11276 220.9
[M+CH3COO]- 517.12841 214.1
[M+Na-2H]- 479.08923 208.7
[M]+ 458.11401 209.4
[M]- 458.11511 209.4
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.