CID 3034151

2(1h)-pyrimidinone, tetrahydro-4-thioxo-

Structural Information

Molecular Formula
C4H6N2OS
SMILES
C1CNC(=O)NC1=S
InChI
InChI=1S/C4H6N2OS/c7-4-5-2-1-3(8)6-4/h1-2H2,(H2,5,6,7,8)
InChIKey
DRSFFSGDEDDDFA-UHFFFAOYSA-N
Compound name
4-sulfanylidene-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

130.02008 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.02736 124.5
[M+Na]+ 153.00930 131.9
[M-H]- 129.01280 122.5
[M+NH4]+ 148.05390 142.9
[M+K]+ 168.98324 128.1
[M+H-H2O]+ 113.01734 118.9
[M+HCOO]- 175.01828 136.1
[M+CH3COO]- 189.03393 162.7
[M+Na-2H]- 150.99475 127.1
[M]+ 130.01953 118.2
[M]- 130.02063 118.2
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

patents stripe