CID 3000306

3'-(3-n-butylthioureido)-3'-dt

Structural Information

Molecular Formula
C15H24N4O4S
SMILES
CCCCNC(=S)N[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C15H24N4O4S/c1-3-4-5-16-14(24)17-10-6-12(23-11(10)8-20)19-7-9(2)13(21)18-15(19)22/h7,10-12,20H,3-6,8H2,1-2H3,(H2,16,17,24)(H,18,21,22)/t10-,11+,12+/m0/s1
InChIKey
FVEVTVBCEHECIA-QJPTWQEYSA-N
Compound name
1-butyl-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.15182 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15910 184.1
[M+Na]+ 379.14104 190.3
[M-H]- 355.14454 186.5
[M+NH4]+ 374.18564 193.8
[M+K]+ 395.11498 185.6
[M+H-H2O]+ 339.14908 176.3
[M+HCOO]- 401.15002 196.7
[M+CH3COO]- 415.16567 212.4
[M+Na-2H]- 377.12649 181.2
[M]+ 356.15127 185.0
[M]- 356.15237 185.0
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.