CID 138678515

(1s,2s,4r)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)cyclopentanecarbonitrile

Structural Information

Molecular Formula
C12H15N3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](C2)(CO)C#N)O
InChI
InChI=1S/C12H15N3O4/c1-7-4-15(11(19)14-10(7)18)8-2-9(17)12(3-8,5-13)6-16/h4,8-9,16-17H,2-3,6H2,1H3,(H,14,18,19)/t8-,9-,12-/m0/s1
InChIKey
PKJLJUFXRTZEHQ-AUTRQRHGSA-N
Compound name
(1S,2S,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

265.10626 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.11354 157.1
[M+Na]+ 288.09548 168.4
[M-H]- 264.09898 157.5
[M+NH4]+ 283.14008 171.4
[M+K]+ 304.06942 162.9
[M+H-H2O]+ 248.10352 144.3
[M+HCOO]- 310.10446 170.8
[M+CH3COO]- 324.12011 199.9
[M+Na-2H]- 286.08093 158.2
[M]+ 265.10571 150.4
[M]- 265.10681 150.4
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