CID 452065

Chembl2374366

Structural Information

Molecular Formula
C10H14N4O4
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H](N(C2)N=O)CO
InChI
InChI=1S/C10H14N4O4/c1-6-3-13(10(17)11-9(6)16)7-2-8(5-15)14(4-7)12-18/h3,7-8,15H,2,4-5H2,1H3,(H,11,16,17)/t7-,8-/m1/s1
InChIKey
VLWSPCVXPALSRR-HTQZYQBOSA-N
Compound name
1-[(3R,5R)-5-(hydroxymethyl)-1-nitrosopyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.1015 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10878 153.5
[M+Na]+ 277.09072 163.3
[M-H]- 253.09422 156.1
[M+NH4]+ 272.13532 167.7
[M+K]+ 293.06466 160.0
[M+H-H2O]+ 237.09876 145.3
[M+HCOO]- 299.09970 173.9
[M+CH3COO]- 313.11535 193.7
[M+Na-2H]- 275.07617 155.6
[M]+ 254.10095 153.6
[M]- 254.10205 153.6
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

No patent data available for this compound.