CID 3066087

109493-24-5

Structural Information

Molecular Formula

C₂₀H₂₀N₄O₂S

SMILES

CC1=C(C=C2C(=N1)N(C(=S)N(C2=O)C)CC3=CC=CC=C3)C(=O)NCC=C

InChI

InChI=1S/C20H20N4O2S/c1-4-10-21-18(25)15-11-16-17(22-13(15)2)24(20(27)23(3)19(16)26)12-14-8-6-5-7-9-14/h4-9,11H,1,10,12H2,2-3H3,(H,21,25)

InChIKey

VHCRRXXNWWLRBL-UHFFFAOYSA-N

Compound name

1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 380.1307 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	381.137976	191.1
[M+Na]+	403.119918	201.8
[M-H]-	379.123424	195.4
[M+NH4]+	398.164523	200.8
[M+K]+	419.093858	193.4
[M+H-H2O]+	363.127960	181.3
[M+HCOO]-	425.128901	205.1
[M+CH3COO]-	439.144551	222.9
[M+Na-2H]-	401.105366	192.0
[M]+	380.13015142	195.6
[M]-	380.13124858	195.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.