CID 461298

1-(4-dihydroxyborylbutyl)thymine

Structural Information

Molecular Formula
C9H15BN2O4
SMILES
B(CCCCN1C=C(C(=O)NC1=O)C)(O)O
InChI
InChI=1S/C9H15BN2O4/c1-7-6-12(9(14)11-8(7)13)5-3-2-4-10(15)16/h6,15-16H,2-5H2,1H3,(H,11,13,14)
InChIKey
VZGWYCNZNNFHHV-UHFFFAOYSA-N
Compound name
4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

226.11249 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.11977 147.5
[M+Na]+ 249.10171 156.1
[M-H]- 225.10521 144.9
[M+NH4]+ 244.14631 161.4
[M+K]+ 265.07565 152.5
[M+H-H2O]+ 209.10975 140.7
[M+HCOO]- 271.11069 164.8
[M+CH3COO]- 285.12634 182.8
[M+Na-2H]- 247.08716 150.5
[M]+ 226.11194 148.0
[M]- 226.11304 148.0
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

patents stripe