CID 3032615

4-thiouridine

Structural Information

Molecular Formula
C9H12N2O5S
SMILES
C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1
InChIKey
ZLOIGESWDJYCTF-XVFCMESISA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

518
References

17466
Patents

260.0467 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.053976 154.0
[M+Na]+ 283.035918 163.5
[M-H]- 259.039424 154.6
[M+NH4]+ 278.080523 166.9
[M+K]+ 299.009858 159.2
[M+H-H2O]+ 243.043960 148.3
[M+HCOO]- 305.044901 164.7
[M+CH3COO]- 319.060551 182.8
[M+Na-2H]- 281.021366 152.8
[M]+ 260.04615142 153.6
[M]- 260.04724858 153.6
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