CID 15956688

2(1h)-pyrimidinone, 4-amino-1-[(4r)-2,2-bis(hydroxymethyl)-1,3-dithiolan-4-yl]-

Structural Information

Molecular Formula
C9H13N3O3S2
SMILES
C1[C@@H](SC(S1)(CO)CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C9H13N3O3S2/c10-6-1-2-12(8(15)11-6)7-3-16-9(4-13,5-14)17-7/h1-2,7,13-14H,3-5H2,(H2,10,11,15)/t7-/m1/s1
InChIKey
KKQYNAZPLAOHHN-SSDOTTSWSA-N
Compound name
4-amino-1-[(4R)-2,2-bis(hydroxymethyl)-1,3-dithiolan-4-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.03983 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.04711 153.7
[M+Na]+ 298.02905 162.5
[M-H]- 274.03255 154.8
[M+NH4]+ 293.07365 170.0
[M+K]+ 314.00299 156.9
[M+H-H2O]+ 258.03709 148.4
[M+HCOO]- 320.03803 162.7
[M+CH3COO]- 334.05368 189.5
[M+Na-2H]- 296.01450 154.1
[M]+ 275.03928 153.3
[M]- 275.04038 153.3
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.