CID 495617

Nsc662430

Structural Information

Molecular Formula
C16H18N2O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)S(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H18N2O5S/c1-10-8-18(16(21)17-15(10)20)14-7-13(12(9-19)23-14)24(22)11-5-3-2-4-6-11/h2-6,8,12-14,19H,7,9H2,1H3,(H,17,20,21)/t12-,13+,14-,24?/m0/s1
InChIKey
GLYKJURDOMWJNN-BGXJGPGJSA-N
Compound name
1-[(2S,4R,5S)-4-(benzenesulfinyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.09363 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.100906 178.0
[M+Na]+ 373.082848 186.8
[M-H]- 349.086354 184.3
[M+NH4]+ 368.127453 188.1
[M+K]+ 389.056788 182.4
[M+H-H2O]+ 333.090890 170.4
[M+HCOO]- 395.091831 190.2
[M+CH3COO]- 409.107481 204.5
[M+Na-2H]- 371.068296 175.6
[M]+ 350.09308142 180.0
[M]- 350.09417858 180.0
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.