CID 16076845

4-amino-1-[(1r,2s)-2-(hydroxymethyl)-1-phenyl-cyclopropyl]pyrimidin-2-one

Structural Information

Molecular Formula
C14H15N3O2
SMILES
C1[C@@H]([C@]1(C2=CC=CC=C2)N3C=CC(=NC3=O)N)CO
InChI
InChI=1S/C14H15N3O2/c15-12-6-7-17(13(19)16-12)14(8-11(14)9-18)10-4-2-1-3-5-10/h1-7,11,18H,8-9H2,(H2,15,16,19)/t11-,14+/m1/s1
InChIKey
NXQYSZCDEUPXSF-RISCZKNCSA-N
Compound name
4-amino-1-[(1R,2S)-2-(hydroxymethyl)-1-phenylcyclopropyl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.11642 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.12370 161.0
[M+Na]+ 280.10564 172.0
[M-H]- 256.10914 167.8
[M+NH4]+ 275.15024 171.5
[M+K]+ 296.07958 166.6
[M+H-H2O]+ 240.11368 153.0
[M+HCOO]- 302.11462 182.7
[M+CH3COO]- 316.13027 172.5
[M+Na-2H]- 278.09109 167.0
[M]+ 257.11587 162.5
[M]- 257.11697 162.5
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.