CID 452681

3'-trifluoroacetylamino-3'-dt

Structural Information

Molecular Formula
C12H14F3N3O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=O)C(F)(F)F
InChI
InChI=1S/C12H14F3N3O5/c1-5-3-18(11(22)17-9(5)20)8-2-6(7(4-19)23-8)16-10(21)12(13,14)15/h3,6-8,19H,2,4H2,1H3,(H,16,21)(H,17,20,22)/t6-,7+,8+/m0/s1
InChIKey
NOFSEFRXBUPPDX-XLPZGREQSA-N
Compound name
2,2,2-trifluoro-N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

337.08856 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09584 170.1
[M+Na]+ 360.07778 178.8
[M-H]- 336.08128 169.3
[M+NH4]+ 355.12238 180.1
[M+K]+ 376.05172 175.6
[M+H-H2O]+ 320.08582 160.6
[M+HCOO]- 382.08676 183.1
[M+CH3COO]- 396.10241 205.3
[M+Na-2H]- 358.06323 169.9
[M]+ 337.08801 166.0
[M]- 337.08911 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

literature stripe

Patent stripe

patents stripe