CID 495616

Nsc662429

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)SC3=CC=CC=C3
InChI
InChI=1S/C16H18N2O4S/c1-10-8-18(16(21)17-15(10)20)14-7-13(12(9-19)22-14)23-11-5-3-2-4-6-11/h2-6,8,12-14,19H,7,9H2,1H3,(H,17,20,21)/t12-,13+,14-/m0/s1
InChIKey
AYUJARACXCSUTG-MJBXVCDLSA-N
Compound name
1-[(2S,4R,5S)-5-(hydroxymethyl)-4-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.09872 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10600 175.5
[M+Na]+ 357.08794 184.8
[M-H]- 333.09144 181.7
[M+NH4]+ 352.13254 186.6
[M+K]+ 373.06188 179.7
[M+H-H2O]+ 317.09598 167.8
[M+HCOO]- 379.09692 188.4
[M+CH3COO]- 393.11257 186.0
[M+Na-2H]- 355.07339 173.9
[M]+ 334.09817 177.3
[M]- 334.09927 177.3
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.