CID 60136531

1257637-82-3

Structural Information

Molecular Formula

C₁₃H₂₁BN₂O₂

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2C3CC3)C

InChI

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

InChIKey

OBAKARDWOWAFTK-UHFFFAOYSA-N

Compound name

3-cyclopropyl-1-methyl-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: 49
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	153.5
[M+Na]+	271.158818	165.1
[M-H]-	247.162324	163.4
[M+NH4]+	266.203423	168.8
[M+K]+	287.132758	165.2
[M+H-H2O]+	231.166860	148.7
[M+HCOO]-	293.167801	171.8
[M+CH3COO]-	307.183451	167.0
[M+Na-2H]-	269.144266	156.2
[M]+	248.16905142	160.0
[M]-	248.17014858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe