CID 452398

3'-methylsulfinyl-dt

Structural Information

Molecular Formula
C11H16N2O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)S(=O)C
InChI
InChI=1S/C11H16N2O5S/c1-6-4-13(11(16)12-10(6)15)9-3-8(19(2)17)7(5-14)18-9/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9-,19?/m1/s1
InChIKey
NWQBXMCLMMPDKH-BPSOITPJSA-N
Compound name
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-methylsulfinyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

288.078 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08528 161.1
[M+Na]+ 311.06722 170.7
[M-H]- 287.07072 164.3
[M+NH4]+ 306.11182 174.2
[M+K]+ 327.04116 167.6
[M+H-H2O]+ 271.07526 154.9
[M+HCOO]- 333.07620 173.4
[M+CH3COO]- 347.09185 193.4
[M+Na-2H]- 309.05267 158.8
[M]+ 288.07745 163.8
[M]- 288.07855 163.8
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