CID 56776711

2019997-41-0

Structural Information

Molecular Formula

C₁₃H₂₁BN₂O₂

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=NN2CC3CC3

InChI

InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)11-7-8-15-16(11)9-10-5-6-10/h7-8,10H,5-6,9H2,1-4H3

InChIKey

BDBAOKHZOZINLR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
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	154.3
[M+Na]+	271.158818	165.0
[M-H]-	247.162324	163.8
[M+NH4]+	266.203423	169.2
[M+K]+	287.132758	165.3
[M+H-H2O]+	231.166860	149.0
[M+HCOO]-	293.167801	172.6
[M+CH3COO]-	307.183451	167.4
[M+Na-2H]-	269.144266	157.4
[M]+	248.16905142	160.3
[M]-	248.17014858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe