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]+ 214.10086 145.2
[M+Na]+ 236.08280 153.6
[M-H]- 212.08630 145.2
[M+NH4]+ 231.12740 161.2
[M+K]+ 252.05674 148.9
[M+H-H2O]+ 196.09084 138.2
[M+HCOO]- 258.09178 160.8
[M+CH3COO]- 272.10743 186.3
[M+Na-2H]- 234.06825 147.4
[M]+ 213.09303 145.7
[M]- 213.09413 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.