CID 3066090

109493-34-7

Structural Information

Molecular Formula
C21H22N4O3S
SMILES
CC1=C(C=C2C(=N1)N(C(=S)N(C2=O)C)CC3=CC=CC=C3)C(=O)N4CCOCC4
InChI
InChI=1S/C21H22N4O3S/c1-14-16(20(27)24-8-10-28-11-9-24)12-17-18(22-14)25(21(29)23(2)19(17)26)13-15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3
InChIKey
MGQVPUFOMAHBAR-UHFFFAOYSA-N
Compound name
1-benzyl-3,7-dimethyl-6-(morpholine-4-carbonyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.14127 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14855 196.8
[M+Na]+ 433.13049 212.9
[M+NH4]+ 428.17509 202.6
[M+K]+ 449.10443 203.7
[M-H]- 409.13399 202.2
[M+Na-2H]- 431.11594 203.1
[M]+ 410.14072 201.1
[M]- 410.14182 201.1
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.