CID 459897

Thymine,1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-, trans,cis-(+/-)-

Structural Information

Molecular Formula
C11H16N2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H](C[C@H]2O)CO
InChI
InChI=1S/C11H16N2O4/c1-6-4-13(11(17)12-10(6)16)8-2-7(5-14)3-9(8)15/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
InChIKey
UOMIFHHXGMACGF-DJLDLDEBSA-N
Compound name
1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

240.11101 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.118286 151.8
[M+Na]+ 263.100228 161.0
[M-H]- 239.103734 152.8
[M+NH4]+ 258.144833 167.0
[M+K]+ 279.074168 156.6
[M+H-H2O]+ 223.108270 145.1
[M+HCOO]- 285.109211 169.0
[M+CH3COO]- 299.124861 184.6
[M+Na-2H]- 261.085676 152.0
[M]+ 240.11046142 149.5
[M]- 240.11155858 149.5
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

No patent data available for this compound.