CID 3079621

Brn 3569806

Structural Information

Molecular Formula
C20H19N3O3S
SMILES
CCOC(=O)C1=C(N=C2C(=C1)C(=O)N=C(N2C3=CC=CC=C3)SCC=C)C
InChI
InChI=1S/C20H19N3O3S/c1-4-11-27-20-22-18(24)16-12-15(19(25)26-5-2)13(3)21-17(16)23(20)14-9-7-6-8-10-14/h4,6-10,12H,1,5,11H2,2-3H3
InChIKey
IUGPHRLSMSKZOH-UHFFFAOYSA-N
Compound name
ethyl 7-methyl-4-oxo-1-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.11472 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.121996 190.3
[M+Na]+ 404.103938 200.5
[M-H]- 380.107444 194.3
[M+NH4]+ 399.148543 199.9
[M+K]+ 420.077878 193.5
[M+H-H2O]+ 364.111980 180.3
[M+HCOO]- 426.112921 203.4
[M+CH3COO]- 440.128571 219.2
[M+Na-2H]- 402.089386 191.3
[M]+ 381.11417142 197.1
[M]- 381.11526858 197.1
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.