CID 49768635

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

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C#CC1(C[C@H](C=C1)N2C=CC(=O)NC2=O)CO
InChI
InChI=1S/C12H12N2O3/c1-2-12(8-15)5-3-9(7-12)14-6-4-10(16)13-11(14)17/h1,3-6,9,15H,7-8H2,(H,13,16,17)/t9-,12?/m0/s1
InChIKey
LENLHSOLNOTIHW-QHGLUPRGSA-N
Compound name
1-[(1R)-4-ethynyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0848 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 151.4
[M+Na]+ 255.07402 163.3
[M-H]- 231.07752 151.4
[M+NH4]+ 250.11862 166.8
[M+K]+ 271.04796 156.4
[M+H-H2O]+ 215.08206 138.2
[M+HCOO]- 277.08300 165.4
[M+CH3COO]- 291.09865 190.6
[M+Na-2H]- 253.05947 153.7
[M]+ 232.08425 144.5
[M]- 232.08535 144.5
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.