CID 474173

4-amino-1-[(2r,4s)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]pyrimidin-2-one

Structural Information

Molecular Formula
C8H11N3O2S2
SMILES
C1[C@H](S[C@@H](S1)CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C8H11N3O2S2/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1
InChIKey
GTXQNNZANKFGQI-NKWVEPMBSA-N
Compound name
4-amino-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

245.02927 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.03655 148.3
[M+Na]+ 268.01849 157.7
[M-H]- 244.02199 150.9
[M+NH4]+ 263.06309 164.7
[M+K]+ 283.99243 152.2
[M+H-H2O]+ 228.02653 142.0
[M+HCOO]- 290.02747 158.9
[M+CH3COO]- 304.04312 159.6
[M+Na-2H]- 266.00394 147.1
[M]+ 245.02872 147.4
[M]- 245.02982 147.4
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.