CID 451836

3'-sch2ch2oh-ddt

Structural Information

Molecular Formula
C12H18N2O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)SCCO
InChI
InChI=1S/C12H18N2O5S/c1-7-5-14(12(18)13-11(7)17)10-4-9(20-3-2-15)8(6-16)19-10/h5,8-10,15-16H,2-4,6H2,1H3,(H,13,17,18)/t8-,9+,10-/m1/s1
InChIKey
NZEUEGWIRIHOQF-KXUCPTDWSA-N
Compound name
1-[(2R,4S,5R)-4-(2-hydroxyethylsulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

302.09363 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.10091 166.2
[M+Na]+ 325.08285 174.9
[M-H]- 301.08635 167.7
[M+NH4]+ 320.12745 178.2
[M+K]+ 341.05679 170.8
[M+H-H2O]+ 285.09089 159.8
[M+HCOO]- 347.09183 177.5
[M+CH3COO]- 361.10748 193.8
[M+Na-2H]- 323.06830 164.1
[M]+ 302.09308 168.7
[M]- 302.09418 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe