CID 447077

Pd173955

Structural Information

Molecular Formula
C21H16Cl2N4OS
SMILES
CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC(=CC=C4)SC
InChI
InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
InChIKey
VAARYSWULJUGST-UHFFFAOYSA-N
Compound name
6-(2,6-dichlorophenyl)-8-methyl-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

286
Patents

442.04218 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.04946 199.7
[M+Na]+ 465.03140 212.4
[M-H]- 441.03490 206.4
[M+NH4]+ 460.07600 208.2
[M+K]+ 481.00534 202.6
[M+H-H2O]+ 425.03944 189.6
[M+HCOO]- 487.04038 205.2
[M+CH3COO]- 501.05603 208.7
[M+Na-2H]- 463.01685 201.6
[M]+ 442.04163 207.0
[M]- 442.04273 207.0
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