CID 3034601

58371-02-1

Structural Information

Molecular Formula
C9H15N3OS
SMILES
CCN(CC)CC1=CNC(=S)NC1=O
InChI
InChI=1S/C9H15N3OS/c1-3-12(4-2)6-7-5-10-9(14)11-8(7)13/h5H,3-4,6H2,1-2H3,(H2,10,11,13,14)
InChIKey
RHUZWQCUUROTTN-UHFFFAOYSA-N
Compound name
5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.09358 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.100856 145.2
[M+Na]+ 236.082798 153.6
[M-H]- 212.086304 145.2
[M+NH4]+ 231.127403 161.2
[M+K]+ 252.056738 148.9
[M+H-H2O]+ 196.090840 138.2
[M+HCOO]- 258.091781 160.8
[M+CH3COO]- 272.107431 186.3
[M+Na-2H]- 234.068246 147.4
[M]+ 213.09303142 145.7
[M]- 213.09412858 145.7
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.