CID 49767570

4-amino-1-[(1r,4s)-4-(hydroxymethyl)-3,4-dimethyl-cyclopent-2-en-1-yl]pyrimidin-2-one

Structural Information

Molecular Formula
C12H17N3O2
SMILES
CC1=C[C@@H](C[C@]1(C)CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C12H17N3O2/c1-8-5-9(6-12(8,2)7-16)15-4-3-10(13)14-11(15)17/h3-5,9,16H,6-7H2,1-2H3,(H2,13,14,17)/t9-,12+/m0/s1
InChIKey
DOXLUGQROPQTCW-JOYOIKCWSA-N
Compound name
4-amino-1-[(1R,4S)-4-(hydroxymethyl)-3,4-dimethylcyclopent-2-en-1-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.13208 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.13936 151.2
[M+Na]+ 258.12130 161.2
[M-H]- 234.12480 154.8
[M+NH4]+ 253.16590 169.6
[M+K]+ 274.09524 157.3
[M+H-H2O]+ 218.12934 144.3
[M+HCOO]- 280.13028 172.6
[M+CH3COO]- 294.14593 191.0
[M+Na-2H]- 256.10675 154.3
[M]+ 235.13153 150.6
[M]- 235.13263 150.6
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.