CID 5274001

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

Structural Information

Molecular Formula
C14H19ClN2O4
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)/C=C/CCCCl
InChI
InChI=1S/C14H19ClN2O4/c15-7-3-1-2-4-10-8-17(14(20)16-13(10)19)12-6-5-11(9-18)21-12/h2,4,8,11-12,18H,1,3,5-7,9H2,(H,16,19,20)/b4-2+/t11-,12+/m0/s1
InChIKey
GXVJTGZLZTZJFM-VOBIIGJTSA-N
Compound name
5-[(E)-5-chloropent-1-enyl]-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

314.10333 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.11061 170.9
[M+Na]+ 337.09255 179.4
[M-H]- 313.09605 172.8
[M+NH4]+ 332.13715 183.0
[M+K]+ 353.06649 173.7
[M+H-H2O]+ 297.10059 163.6
[M+HCOO]- 359.10153 183.2
[M+CH3COO]- 373.11718 197.1
[M+Na-2H]- 335.07800 170.8
[M]+ 314.10278 172.8
[M]- 314.10388 172.8
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.