CID 393508

Nsc695569

Structural Information

Molecular Formula
C11H11BN2O4
SMILES
B(C1=CN(C(=O)NC1=O)CC2=CC=CC=C2)(O)O
InChI
InChI=1S/C11H11BN2O4/c15-10-9(12(17)18)7-14(11(16)13-10)6-8-4-2-1-3-5-8/h1-5,7,17-18H,6H2,(H,13,15,16)
InChIKey
UNOFKCZUMZYDHY-UHFFFAOYSA-N
Compound name
(1-benzyl-2,4-dioxopyrimidin-5-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.08119 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.08847 150.6
[M+Na]+ 269.07041 159.5
[M-H]- 245.07391 151.5
[M+NH4]+ 264.11501 163.1
[M+K]+ 285.04435 154.8
[M+H-H2O]+ 229.07845 142.6
[M+HCOO]- 291.07939 168.7
[M+CH3COO]- 305.09504 184.9
[M+Na-2H]- 267.05586 155.2
[M]+ 246.08064 149.2
[M]- 246.08174 149.2
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.