CID 49768634

(1'r)-9-[4-(hydroxymethyl)-4-ethynyl-cyclopent-2-en-1-yl] thymine

Structural Information

Molecular Formula
C13H14N2O3
SMILES
C#CC1(C[C@H](C=C1)CC2=CNC(=O)NC2=O)CO
InChI
InChI=1S/C13H14N2O3/c1-2-13(8-16)4-3-9(6-13)5-10-7-14-12(18)15-11(10)17/h1,3-4,7,9,16H,5-6,8H2,(H2,14,15,17,18)/t9-,13?/m1/s1
InChIKey
YZBFTUXMCIMAHH-CGCSKFHYSA-N
Compound name
5-[[(1S)-4-ethynyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl]-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.10045 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 157.0
[M+Na]+ 269.08967 168.2
[M-H]- 245.09317 155.7
[M+NH4]+ 264.13427 171.3
[M+K]+ 285.06361 160.4
[M+H-H2O]+ 229.09771 144.0
[M+HCOO]- 291.09865 169.4
[M+CH3COO]- 305.11430 191.2
[M+Na-2H]- 267.07512 158.4
[M]+ 246.09990 148.9
[M]- 246.10100 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.