CID 447700

185039-91-2

Structural Information

Molecular Formula
C21H16Cl2N4O2
SMILES
CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC=CC(=C4)CO
InChI
InChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)
InChIKey
ZIQFYVPVJZEOFS-UHFFFAOYSA-N
Compound name
6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

62
Patents

426.06503 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.07231 198.7
[M+Na]+ 449.05425 210.6
[M-H]- 425.05775 203.9
[M+NH4]+ 444.09885 206.2
[M+K]+ 465.02819 201.3
[M+H-H2O]+ 409.06229 187.5
[M+HCOO]- 471.06323 207.4
[M+CH3COO]- 485.07888 207.3
[M+Na-2H]- 447.03970 202.2
[M]+ 426.06448 203.6
[M]- 426.06558 203.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe