CID 497820

Chembl222730

Structural Information

Molecular Formula
C14H22N2O3
SMILES
C[C@]1(CC[C@@H](C1(C)C)CO)CN2C=CC(=O)NC2=O
InChI
InChI=1S/C14H22N2O3/c1-13(2)10(8-17)4-6-14(13,3)9-16-7-5-11(18)15-12(16)19/h5,7,10,17H,4,6,8-9H2,1-3H3,(H,15,18,19)/t10-,14+/m1/s1
InChIKey
RLKSFVIACANWCX-YGRLFVJLSA-N
Compound name
1-[[(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentyl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

266.16306 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.17034 157.8
[M+Na]+ 289.15228 167.5
[M-H]- 265.15578 160.1
[M+NH4]+ 284.19688 176.7
[M+K]+ 305.12622 163.2
[M+H-H2O]+ 249.16032 152.0
[M+HCOO]- 311.16126 175.5
[M+CH3COO]- 325.17691 191.6
[M+Na-2H]- 287.13773 160.5
[M]+ 266.16251 157.5
[M]- 266.16361 157.5
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.