CID 515055

1-[(2r,5s)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-4-(morpholinomethyleneamino)pyrimidin-2-one

Structural Information

Molecular Formula
C13H18N4O4S
SMILES
C1COCCN1C=NC2=NC(=O)N(C=C2)[C@@H]3CS[C@@H](O3)CO
InChI
InChI=1S/C13H18N4O4S/c18-7-12-21-11(8-22-12)17-2-1-10(15-13(17)19)14-9-16-3-5-20-6-4-16/h1-2,9,11-12,18H,3-8H2/t11-,12+/m0/s1
InChIKey
ISYPURPPUTZVMN-NWDGAFQWSA-N
Compound name
1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-4-(morpholin-4-ylmethylideneamino)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.1049 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11218 173.2
[M+Na]+ 349.09412 179.3
[M-H]- 325.09762 179.8
[M+NH4]+ 344.13872 182.2
[M+K]+ 365.06806 177.6
[M+H-H2O]+ 309.10216 164.1
[M+HCOO]- 371.10310 184.8
[M+CH3COO]- 385.11875 182.7
[M+Na-2H]- 347.07957 173.2
[M]+ 326.10435 172.7
[M]- 326.10545 172.7
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.