CID 452434

3-amino-4-hydroxybutylthymine

Structural Information

Molecular Formula
C9H15N3O3
SMILES
CC1=CN(C(=O)NC1=O)CC[C@H](CO)N
InChI
InChI=1S/C9H15N3O3/c1-6-4-12(3-2-7(10)5-13)9(15)11-8(6)14/h4,7,13H,2-3,5,10H2,1H3,(H,11,14,15)/t7-/m1/s1
InChIKey
UCGMIPYJBNDZAY-SSDOTTSWSA-N
Compound name
1-[(3R)-3-amino-4-hydroxybutyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.11134 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.11862 146.3
[M+Na]+ 236.10056 155.0
[M-H]- 212.10406 144.8
[M+NH4]+ 231.14516 160.9
[M+K]+ 252.07450 151.4
[M+H-H2O]+ 196.10860 139.3
[M+HCOO]- 258.10954 165.6
[M+CH3COO]- 272.12519 185.2
[M+Na-2H]- 234.08601 149.4
[M]+ 213.11079 145.2
[M]- 213.11189 145.2
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.