CID 53440242

1082503-79-4

Structural Information

Molecular Formula

C₁₃H₂₃BN₂O₂

SMILES

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

InChI

InChI=1S/C13H23BN2O2/c1-8-16-10(3)11(9(2)15-16)14-17-12(4,5)13(6,7)18-14/h8H2,1-7H3

InChIKey

WCVMGDHLFGKAEC-UHFFFAOYSA-N

Compound name

1-ethyl-3,5-dimethyl-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: 25
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	150.3
[M+Na]+	273.174478	161.4
[M-H]-	249.177984	156.9
[M+NH4]+	268.219083	171.0
[M+K]+	289.148418	161.6
[M+H-H2O]+	233.182520	146.0
[M+HCOO]-	295.183461	169.5
[M+CH3COO]-	309.199111	197.0
[M+Na-2H]-	271.159926	152.8
[M]+	250.18471142	156.0
[M]-	250.18580858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe