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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13798 191.1
[M+Na]+ 403.11992 206.3
[M+NH4]+ 398.16452 196.9
[M+K]+ 419.09386 196.3
[M-H]- 379.12342 194.3
[M+Na-2H]- 401.10537 197.3
[M]+ 380.13015 194.6
[M]- 380.13125 194.6
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.