CID 385297

Nsc676409

Structural Information

Molecular Formula
C17H20N2O3
SMILES
C1C(CC1(CN2C=CC(=O)NC2=O)CO)CC3=CC=CC=C3
InChI
InChI=1S/C17H20N2O3/c20-12-17(11-19-7-6-15(21)18-16(19)22)9-14(10-17)8-13-4-2-1-3-5-13/h1-7,14,20H,8-12H2,(H,18,21,22)
InChIKey
XLSRPOSEXVGMBP-UHFFFAOYSA-N
Compound name
1-[[3-benzyl-1-(hydroxymethyl)cyclobutyl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.1474 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15468 169.8
[M+Na]+ 323.13662 176.5
[M-H]- 299.14012 174.0
[M+NH4]+ 318.18122 176.3
[M+K]+ 339.11056 174.0
[M+H-H2O]+ 283.14466 155.7
[M+HCOO]- 345.14560 186.5
[M+CH3COO]- 359.16125 200.4
[M+Na-2H]- 321.12207 173.6
[M]+ 300.14685 177.2
[M]- 300.14795 177.2
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.