CID 6479905

(e)-3-[(2s,4s,5r)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrothiophen-2-yl]prop-2-enenitrile

Structural Information

Molecular Formula
C13H15N3O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@]2(C[C@@H]([C@H](S2)CO)O)/C=C/C#N
InChI
InChI=1S/C13H15N3O4S/c1-8-6-16(12(20)15-11(8)19)13(3-2-4-14)5-9(18)10(7-17)21-13/h2-3,6,9-10,17-18H,5,7H2,1H3,(H,15,19,20)/b3-2+/t9-,10+,13+/m0/s1
InChIKey
AVEHEEYAEAZAOI-PVQUWNQKSA-N
Compound name
(E)-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.07834 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08562 171.7
[M+Na]+ 332.06756 183.0
[M-H]- 308.07106 172.3
[M+NH4]+ 327.11216 185.0
[M+K]+ 348.04150 176.6
[M+H-H2O]+ 292.07560 159.4
[M+HCOO]- 354.07654 180.6
[M+CH3COO]- 368.09219 204.6
[M+Na-2H]- 330.05301 170.0
[M]+ 309.07779 166.9
[M]- 309.07889 166.9
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.