CID 5272907

Chembl188254

Structural Information

Molecular Formula
C11H17N3O4S
SMILES
CCCC1=NN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C11H17N3O4S/c1-2-3-6-10(17)12-11(18)14(13-6)9-4-7(16)8(5-15)19-9/h7-9,15-16H,2-5H2,1H3,(H,12,17,18)/t7-,8+,9+/m0/s1
InChIKey
SUJNGRROTHHGBA-DJLDLDEBSA-N
Compound name
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

287.09396 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.101236 163.4
[M+Na]+ 310.083178 172.6
[M-H]- 286.086684 163.1
[M+NH4]+ 305.127783 176.0
[M+K]+ 326.057118 167.1
[M+H-H2O]+ 270.091220 156.5
[M+HCOO]- 332.092161 174.3
[M+CH3COO]- 346.107811 191.3
[M+Na-2H]- 308.068626 160.7
[M]+ 287.09341142 164.0
[M]- 287.09450858 164.0
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

No patent data available for this compound.