CID 5274003

2,4(1h,3h)-pyrimidinedione, 5-[(1e)-1-hexen-5-ynyl]-1-[(2r,5s)-tetrahydro-5-(hydroxymethyl)-2-furanyl]-

Structural Information

Molecular Formula
C15H18N2O4
SMILES
C#CCC/C=C/C1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)CO
InChI
InChI=1S/C15H18N2O4/c1-2-3-4-5-6-11-9-17(15(20)16-14(11)19)13-8-7-12(10-18)21-13/h1,5-6,9,12-13,18H,3-4,7-8,10H2,(H,16,19,20)/b6-5+/t12-,13+/m0/s1
InChIKey
NUKKEFDPZXFONQ-JQSFKPKSSA-N
Compound name
5-[(E)-hex-1-en-5-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.12665 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13393 163.9
[M+Na]+ 313.11587 173.6
[M-H]- 289.11937 163.4
[M+NH4]+ 308.16047 174.2
[M+K]+ 329.08981 167.7
[M+H-H2O]+ 273.12391 149.6
[M+HCOO]- 335.12485 175.1
[M+CH3COO]- 349.14050 201.4
[M+Na-2H]- 311.10132 163.1
[M]+ 290.12610 157.8
[M]- 290.12720 157.8
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.