CID 393507

Nsc695568

Structural Information

Molecular Formula
C5H7BN2O4
SMILES
B(C1=CN(C(=O)NC1=O)C)(O)O
InChI
InChI=1S/C5H7BN2O4/c1-8-2-3(6(11)12)4(9)7-5(8)10/h2,11-12H,1H3,(H,7,9,10)
InChIKey
VILYMPSCQQUOPC-UHFFFAOYSA-N
Compound name
(1-methyl-2,4-dioxopyrimidin-5-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

170.04988 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.05716 129.4
[M+Na]+ 193.03910 139.8
[M-H]- 169.04260 127.6
[M+NH4]+ 188.08370 145.6
[M+K]+ 209.01304 137.1
[M+H-H2O]+ 153.04714 123.5
[M+HCOO]- 215.04808 148.1
[M+CH3COO]- 229.06373 170.8
[M+Na-2H]- 191.02455 134.5
[M]+ 170.04933 128.5
[M]- 170.05043 128.5
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