CID 56965732

1002309-48-9

Structural Information

Molecular Formula

C₁₃H₂₁BN₂O₂

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3CCC3

InChI

InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-15-16(9-10)11-6-5-7-11/h8-9,11H,5-7H2,1-4H3

InChIKey

OBCTWWFLJFCNPC-UHFFFAOYSA-N

Compound name

1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 164
Patents: 248.1696 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]+	249.176876	146.5
[M+Na]+	271.158818	153.6
[M-H]-	247.162324	155.4
[M+NH4]+	266.203423	159.9
[M+K]+	287.132758	156.6
[M+H-H2O]+	231.166860	137.3
[M+HCOO]-	293.167801	164.1
[M+CH3COO]-	307.183451	195.8
[M+Na-2H]-	269.144266	149.4
[M]+	248.16905142	157.0
[M]-	248.17014858	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe