CID 60877

Emtricitabine

Structural Information

Molecular Formula
C8H10FN3O3S
SMILES
C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F
InChI
InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1
InChIKey
XQSPYNMVSIKCOC-NTSWFWBYSA-N
Compound name
4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2585
References

35741
Patents

247.0427 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.04998 149.0
[M+Na]+ 270.03192 159.0
[M-H]- 246.03542 151.7
[M+NH4]+ 265.07652 164.0
[M+K]+ 286.00586 155.9
[M+H-H2O]+ 230.03996 141.4
[M+HCOO]- 292.04090 163.5
[M+CH3COO]- 306.05655 188.6
[M+Na-2H]- 268.01737 149.1
[M]+ 247.04215 148.5
[M]- 247.04325 148.5
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