CID 3001846

1-(benzyloxymethyl)-4-thioxo-6,7-dihydro-5h-cyclopenta[d]pyrimidin-2-one

Structural Information

Molecular Formula
C15H16N2O2S
SMILES
C1CC2=C(C1)N(C(=O)NC2=S)COCC3=CC=CC=C3
InChI
InChI=1S/C15H16N2O2S/c18-15-16-14(20)12-7-4-8-13(12)17(15)10-19-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,16,18,20)
InChIKey
LIXQUBHSIUCUPZ-UHFFFAOYSA-N
Compound name
1-(phenylmethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.09326 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10054 164.0
[M+Na]+ 311.08248 173.9
[M-H]- 287.08598 168.2
[M+NH4]+ 306.12708 180.1
[M+K]+ 327.05642 167.5
[M+H-H2O]+ 271.09052 156.7
[M+HCOO]- 333.09146 179.1
[M+CH3COO]- 347.10711 175.4
[M+Na-2H]- 309.06793 165.5
[M]+ 288.09271 166.0
[M]- 288.09381 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.