CID 15956916

5-hexenyl-durd

Structural Information

Molecular Formula
C15H20N2O5
SMILES
CCCCC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C15H20N2O5/c1-2-3-4-5-6-10-8-17(15(21)16-14(10)20)13-7-11(19)12(9-18)22-13/h8,11-13,18-19H,2-4,7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1
InChIKey
NWZZMQOOZLSLRJ-YNEHKIRRSA-N
Compound name
5-hex-1-ynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

53
Patents

308.1372 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.14448 167.5
[M+Na]+ 331.12642 177.1
[M-H]- 307.12992 166.3
[M+NH4]+ 326.17102 176.9
[M+K]+ 347.10036 172.0
[M+H-H2O]+ 291.13446 153.6
[M+HCOO]- 353.13540 177.4
[M+CH3COO]- 367.15105 202.7
[M+Na-2H]- 329.11187 165.8
[M]+ 308.13665 162.1
[M]- 308.13775 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe