CID 5274002

(e)-6-[1-[(2r,5s)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]hex-5-enenitrile

Structural Information

Molecular Formula
C15H19N3O4
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)/C=C/CCCC#N
InChI
InChI=1S/C15H19N3O4/c16-8-4-2-1-3-5-11-9-18(15(21)17-14(11)20)13-7-6-12(10-19)22-13/h3,5,9,12-13,19H,1-2,4,6-7,10H2,(H,17,20,21)/b5-3+/t12-,13+/m0/s1
InChIKey
SWKCOUGOVCMCNA-ZTGIWPAFSA-N
Compound name
(E)-6-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.13754 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14482 167.1
[M+Na]+ 328.12676 176.1
[M-H]- 304.13026 167.7
[M+NH4]+ 323.17136 177.0
[M+K]+ 344.10070 171.1
[M+H-H2O]+ 288.13480 152.1
[M+HCOO]- 350.13574 180.5
[M+CH3COO]- 364.15139 208.2
[M+Na-2H]- 326.11221 167.1
[M]+ 305.13699 161.9
[M]- 305.13809 161.9
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.