CID 79661556

2068065-34-7

Structural Information

Molecular Formula

C₁₃H₂₃BN₂O₂

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2C)C(C)C

InChI

InChI=1S/C13H23BN2O2/c1-9(2)16-8-11(10(3)15-16)14-17-12(4,5)13(6,7)18-14/h8-9H,1-7H3

InChIKey

NALQATLYFUYUND-UHFFFAOYSA-N

Compound name

3-methyl-1-propan-2-yl-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: 64
Patents: 250.18526 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]+	251.192536	151.6
[M+Na]+	273.174478	161.5
[M-H]-	249.177984	158.0
[M+NH4]+	268.219083	172.0
[M+K]+	289.148418	162.2
[M+H-H2O]+	233.182520	147.2
[M+HCOO]-	295.183461	169.9
[M+CH3COO]-	309.199111	196.7
[M+Na-2H]-	271.159926	153.5
[M]+	250.18471142	156.3
[M]-	250.18580858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe