CID 3063358

Brn 5570427

Structural Information

Molecular Formula
C12H22N2O5S
SMILES
CC(=O)CC(C)(C)NC(=S)N[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
InChI
InChI=1S/C12H22N2O5S/c1-6(16)4-12(2,3)14-11(20)13-10-9(18)8(17)7(5-15)19-10/h7-10,15,17-18H,4-5H2,1-3H3,(H2,13,14,20)/t7-,8-,9-,10-/m1/s1
InChIKey
QFZOUJAPJJFFPY-ZYUZMQFOSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-methyl-4-oxopentan-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.12494 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.13222 171.6
[M+Na]+ 329.11416 174.8
[M-H]- 305.11766 171.2
[M+NH4]+ 324.15876 184.8
[M+K]+ 345.08810 172.9
[M+H-H2O]+ 289.12220 166.4
[M+HCOO]- 351.12314 181.9
[M+CH3COO]- 365.13879 201.5
[M+Na-2H]- 327.09961 169.3
[M]+ 306.12439 170.9
[M]- 306.12549 170.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.