CID 3003818

Nsc92600

Structural Information

Molecular Formula
C13H21N5O2S
SMILES
C1COCCN1CCCN2CC3=C(NC2)NC(=S)NC3=O
InChI
InChI=1S/C13H21N5O2S/c19-12-10-8-18(9-14-11(10)15-13(21)16-12)3-1-2-17-4-6-20-7-5-17/h1-9H2,(H3,14,15,16,19,21)
InChIKey
SVINEZKIGWLMLB-UHFFFAOYSA-N
Compound name
6-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.1416 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.14888 172.9
[M+Na]+ 334.13082 178.9
[M-H]- 310.13432 169.1
[M+NH4]+ 329.17542 178.8
[M+K]+ 350.10476 171.8
[M+H-H2O]+ 294.13886 163.5
[M+HCOO]- 356.13980 174.3
[M+CH3COO]- 370.15545 178.9
[M+Na-2H]- 332.11627 173.7
[M]+ 311.14105 166.0
[M]- 311.14215 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.