CID 5273918

Chembl194988

Structural Information

Molecular Formula
C12H18N2O3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CCC[C@H](C2)CO
InChI
InChI=1S/C12H18N2O3/c1-8-6-14(12(17)13-11(8)16)10-4-2-3-9(5-10)7-15/h6,9-10,15H,2-5,7H2,1H3,(H,13,16,17)/t9-,10+/m1/s1
InChIKey
QGYYAECYMLQEKZ-ZJUUUORDSA-N
Compound name
1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

238.13174 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.13902 153.7
[M+Na]+ 261.12096 161.4
[M-H]- 237.12446 155.1
[M+NH4]+ 256.16556 167.6
[M+K]+ 277.09490 156.9
[M+H-H2O]+ 221.12900 145.8
[M+HCOO]- 283.12994 169.7
[M+CH3COO]- 297.14559 187.0
[M+Na-2H]- 259.10641 156.0
[M]+ 238.13119 149.6
[M]- 238.13229 149.6
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.