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]+ 288.10124 163.4
[M+Na]+ 310.08318 172.6
[M-H]- 286.08668 163.1
[M+NH4]+ 305.12778 176.0
[M+K]+ 326.05712 167.1
[M+H-H2O]+ 270.09122 156.5
[M+HCOO]- 332.09216 174.3
[M+CH3COO]- 346.10781 191.3
[M+Na-2H]- 308.06863 160.7
[M]+ 287.09341 164.0
[M]- 287.09451 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.