CID 123558863

1817776-86-5

Structural Information

Molecular Formula
C8H11BN2O2
SMILES
B(C1=C(N=CN=C1C2CC2)C)(O)O
InChI
InChI=1S/C8H11BN2O2/c1-5-7(9(12)13)8(6-2-3-6)11-4-10-5/h4,6,12-13H,2-3H2,1H3
InChIKey
PJKPQHAAOFNOGE-UHFFFAOYSA-N
Compound name
(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

178.09135 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.098626 140.2
[M+Na]+ 201.080568 150.4
[M-H]- 177.084074 143.0
[M+NH4]+ 196.125173 151.9
[M+K]+ 217.054508 146.2
[M+H-H2O]+ 161.088610 133.0
[M+HCOO]- 223.089551 159.5
[M+CH3COO]- 237.105201 180.1
[M+Na-2H]- 199.066016 145.2
[M]+ 178.09080142 141.5
[M]- 178.09189858 141.5
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