CID 118989084

1446443-32-8

Structural Information

Molecular Formula

C₁₂H₁₇BClNO₃

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=C(ON=C2Cl)C3CC3

InChI

InChI=1S/C12H17BClNO3/c1-11(2)12(3,4)18-13(17-11)8-9(7-5-6-7)16-15-10(8)14/h7H,5-6H2,1-4H3

InChIKey

ZLLSLBGCJPYUFF-UHFFFAOYSA-N

Compound name

3-chloro-5-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.099 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]+	270.106276	151.7
[M+Na]+	292.088218	163.9
[M-H]-	268.091724	163.3
[M+NH4]+	287.132823	166.8
[M+K]+	308.062158	164.3
[M+H-H2O]+	252.096260	148.4
[M+HCOO]-	314.097201	165.8
[M+CH3COO]-	328.112851	165.8
[M+Na-2H]-	290.073666	155.7
[M]+	269.09845142	160.9
[M]-	269.09954858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.