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]+ 351.10091 178.0
[M+Na]+ 373.08285 186.8
[M-H]- 349.08635 184.3
[M+NH4]+ 368.12745 188.1
[M+K]+ 389.05679 182.4
[M+H-H2O]+ 333.09089 170.4
[M+HCOO]- 395.09183 190.2
[M+CH3COO]- 409.10748 204.5
[M+Na-2H]- 371.06830 175.6
[M]+ 350.09308 180.0
[M]- 350.09418 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.