CID 2802520

2-thio-6-azauridine

Structural Information

Molecular Formula
C8H11N3O5S
SMILES
C1=NN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C8H11N3O5S/c12-2-3-5(14)6(15)7(16-3)11-8(17)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,17)/t3-,5-,6-,7-/m1/s1
InChIKey
TVCBDTCUOVDLNZ-SHUUEZRQSA-N
Compound name
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylidene-1,2,4-triazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

289
Patents

261.04193 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.04921 154.4
[M+Na]+ 284.03115 164.5
[M-H]- 260.03465 153.9
[M+NH4]+ 279.07575 165.9
[M+K]+ 300.00509 160.1
[M+H-H2O]+ 244.03919 148.2
[M+HCOO]- 306.04013 164.2
[M+CH3COO]- 320.05578 182.8
[M+Na-2H]- 282.01660 153.3
[M]+ 261.04138 154.1
[M]- 261.04248 154.1
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