CID 505123

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

Structural Information

Molecular Formula
C25H18ClN3O4
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C3=CC(=C(C=C3)C(=O)O)Cl)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C25H18ClN3O4/c26-21-13-19(8-9-20(21)25(32)33)29(23(31)14-22(30)24-27-10-3-11-28-24)15-16-6-7-17-4-1-2-5-18(17)12-16/h1-13H,14-15H2,(H,32,33)
InChIKey
NKDCUCWCHUBQME-UHFFFAOYSA-N
Compound name
2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.09857 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.10585 204.7
[M+Na]+ 482.08779 210.2
[M-H]- 458.09129 212.0
[M+NH4]+ 477.13239 210.4
[M+K]+ 498.06173 204.4
[M+H-H2O]+ 442.09583 193.1
[M+HCOO]- 504.09677 217.1
[M+CH3COO]- 518.11242 234.7
[M+Na-2H]- 480.07324 206.7
[M]+ 459.09802 208.4
[M]- 459.09912 208.4
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.