CID 495307

Nsc649645

Structural Information

Molecular Formula
C15H17N3O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)SC3=CC=CC=N3
InChI
InChI=1S/C15H17N3O4S/c1-9-7-18(15(21)17-14(9)20)13-6-11(10(8-19)22-13)23-12-4-2-3-5-16-12/h2-5,7,10-11,13,19H,6,8H2,1H3,(H,17,20,21)/t10-,11+,13-/m0/s1
InChIKey
JABVIOKUSSJFIE-LOWVWBTDSA-N
Compound name
1-[(2S,4R,5S)-5-(hydroxymethyl)-4-pyridin-2-ylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.09396 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.10124 175.7
[M+Na]+ 358.08318 185.4
[M-H]- 334.08668 180.7
[M+NH4]+ 353.12778 185.3
[M+K]+ 374.05712 180.2
[M+H-H2O]+ 318.09122 167.4
[M+HCOO]- 380.09216 187.6
[M+CH3COO]- 394.10781 185.7
[M+Na-2H]- 356.06863 174.2
[M]+ 335.09341 177.5
[M]- 335.09451 177.5
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.