CID 12486303

Chembl3250913

Structural Information

Molecular Formula
C8H12N2O4
SMILES
C1=CN(C(=O)NC1=O)CC[C@@H](CO)O
InChI
InChI=1S/C8H12N2O4/c11-5-6(12)1-3-10-4-2-7(13)9-8(10)14/h2,4,6,11-12H,1,3,5H2,(H,9,13,14)/t6-/m0/s1
InChIKey
WVNYXAINSSDIAD-LURJTMIESA-N
Compound name
1-[(3S)-3,4-dihydroxybutyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

200.07971 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.086986 140.5
[M+Na]+ 223.068928 148.9
[M-H]- 199.072434 137.8
[M+NH4]+ 218.113533 155.1
[M+K]+ 239.042868 145.6
[M+H-H2O]+ 183.076970 133.8
[M+HCOO]- 245.077911 158.4
[M+CH3COO]- 259.093561 176.1
[M+Na-2H]- 221.054376 145.0
[M]+ 200.07916142 139.9
[M]- 200.08025858 139.9
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