CID 452020

Lamivudine sulfoxide

Structural Information

Molecular Formula
C8H11N3O4S
SMILES
C1[C@@H](O[C@@H](S1=O)CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C8H11N3O4S/c9-5-1-2-11(8(13)10-5)6-4-16(14)7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+,16?/m1/s1
InChIKey
LJMQAXFNQNADRZ-FYZWQCAOSA-N
Compound name
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

245.04703 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05431 149.7
[M+Na]+ 268.03625 159.6
[M-H]- 244.03975 153.8
[M+NH4]+ 263.08085 164.6
[M+K]+ 284.01019 156.9
[M+H-H2O]+ 228.04429 142.9
[M+HCOO]- 290.04523 165.5
[M+CH3COO]- 304.06088 187.5
[M+Na-2H]- 266.02170 150.3
[M]+ 245.04648 150.8
[M]- 245.04758 150.8
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