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: 9
Patents: 178.09135 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	179.09863	140.2
[M+Na]+	201.08057	150.4
[M-H]-	177.08407	143.0
[M+NH4]+	196.12517	151.9
[M+K]+	217.05451	146.2
[M+H-H2O]+	161.08861	133.0
[M+HCOO]-	223.08955	159.5
[M+CH3COO]-	237.10520	180.1
[M+Na-2H]-	199.06602	145.2
[M]+	178.09080	141.5
[M]-	178.09190	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe