CID 510990

5-trifluoromethylcytidine

Structural Information

Molecular Formula
C10H12F3N3O5
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(F)(F)F
InChI
InChI=1S/C10H12F3N3O5/c11-10(12,13)3-1-16(9(20)15-7(3)14)8-6(19)5(18)4(2-17)21-8/h1,4-6,8,17-19H,2H2,(H2,14,15,20)/t4-,5-,6-,8-/m1/s1
InChIKey
GTPDEYWPIGFRQM-UAKXSSHOSA-N
Compound name
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

804
Patents

311.0729 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08018 164.1
[M+Na]+ 334.06212 173.8
[M-H]- 310.06562 162.1
[M+NH4]+ 329.10672 174.6
[M+K]+ 350.03606 170.6
[M+H-H2O]+ 294.07016 155.1
[M+HCOO]- 356.07110 176.2
[M+CH3COO]- 370.08675 199.3
[M+Na-2H]- 332.04757 163.9
[M]+ 311.07235 159.0
[M]- 311.07345 159.0
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