CID 5274112

Schembl28338723

Structural Information

Molecular Formula
C12H18N2O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OCSC
InChI
InChI=1S/C12H18N2O5S/c1-7-4-14(12(17)13-11(7)16)10-3-8(18-6-20-2)9(5-15)19-10/h4,8-10,15H,3,5-6H2,1-2H3,(H,13,16,17)/t8-,9+,10+/m0/s1
InChIKey
GIDHRJXXCIGXFT-IVZWLZJFSA-N
Compound name
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

302.09363 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.10091 165.7
[M+Na]+ 325.08285 174.9
[M-H]- 301.08635 168.7
[M+NH4]+ 320.12745 178.4
[M+K]+ 341.05679 171.7
[M+H-H2O]+ 285.09089 159.1
[M+HCOO]- 347.09183 178.6
[M+CH3COO]- 361.10748 196.1
[M+Na-2H]- 323.06830 164.0
[M]+ 302.09308 170.0
[M]- 302.09418 170.0
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

patents stripe