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 199.7
[M+Na]+ 433.13049 208.9
[M-H]- 409.13399 205.5
[M+NH4]+ 428.17509 204.8
[M+K]+ 449.10443 202.4
[M+H-H2O]+ 393.13853 188.1
[M+HCOO]- 455.13947 207.3
[M+CH3COO]- 469.15512 207.5
[M+Na-2H]- 431.11594 199.0
[M]+ 410.14072 201.3
[M]- 410.14182 201.3
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.