CID 5273915

Chembl195229

Structural Information

Molecular Formula
C11H15N3O2
SMILES
C1C=C[C@@H](C[C@@H]1CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C11H15N3O2/c12-10-4-5-14(11(16)13-10)9-3-1-2-8(6-9)7-15/h1,3-5,8-9,15H,2,6-7H2,(H2,12,13,16)/t8-,9+/m1/s1
InChIKey
NCOUSCONZDZYQB-BDAKNGLRSA-N
Compound name
4-amino-1-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

221.11642 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.12370 149.3
[M+Na]+ 244.10564 156.9
[M-H]- 220.10914 151.6
[M+NH4]+ 239.15024 163.8
[M+K]+ 260.07958 152.8
[M+H-H2O]+ 204.11368 140.9
[M+HCOO]- 266.11462 168.6
[M+CH3COO]- 280.13027 187.7
[M+Na-2H]- 242.09109 153.7
[M]+ 221.11587 145.2
[M]- 221.11697 145.2
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.