CID 3002880

Schembl8629353

Structural Information

Molecular Formula
C11H14N2O4
SMILES
C1[C@@H]([C@H]2C[C@]2([C@H]1O)CO)N3C=CC(=O)NC3=O
InChI
InChI=1S/C11H14N2O4/c14-5-11-4-6(11)7(3-8(11)15)13-2-1-9(16)12-10(13)17/h1-2,6-8,14-15H,3-5H2,(H,12,16,17)/t6-,7+,8+,11+/m1/s1
InChIKey
XUORZQLPFYEVFJ-GLLZPBPUSA-N
Compound name
1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

238.09535 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.10263 154.3
[M+Na]+ 261.08457 166.4
[M-H]- 237.08807 157.1
[M+NH4]+ 256.12917 167.8
[M+K]+ 277.05851 160.3
[M+H-H2O]+ 221.09261 149.2
[M+HCOO]- 283.09355 171.1
[M+CH3COO]- 297.10920 186.2
[M+Na-2H]- 259.07002 158.1
[M]+ 238.09480 156.3
[M]- 238.09590 156.3
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