CID 3009328

1-((2r,4r,5s)-4-chloromethyl-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C11H15ClN2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]([C@H](O2)CO)CCl
InChI
InChI=1S/C11H15ClN2O4/c1-6-4-14(11(17)13-10(6)16)9-2-7(3-12)8(5-15)18-9/h4,7-9,15H,2-3,5H2,1H3,(H,13,16,17)/t7-,8+,9+/m0/s1
InChIKey
PKZDRGKNZCRSOD-DJLDLDEBSA-N
Compound name
1-[(2R,4R,5S)-4-(chloromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

274.07202 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.07930 158.0
[M+Na]+ 297.06124 168.4
[M-H]- 273.06474 160.8
[M+NH4]+ 292.10584 172.1
[M+K]+ 313.03518 164.0
[M+H-H2O]+ 257.06928 151.6
[M+HCOO]- 319.07022 171.1
[M+CH3COO]- 333.08587 190.8
[M+Na-2H]- 295.04669 158.8
[M]+ 274.07147 160.1
[M]- 274.07257 160.1
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

patents stripe