CID 140672171

1706754-49-5

Structural Information

Molecular Formula

C₁₂H₁₇BClNO₃

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN(C(=O)C(=C2)Cl)C

InChI

InChI=1S/C12H17BClNO3/c1-11(2)12(3,4)18-13(17-11)8-6-9(14)10(16)15(5)7-8/h6-7H,1-5H3

InChIKey

CPSNKWDUAGTMLH-UHFFFAOYSA-N

Compound name

3-chloro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
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	150.3
[M+Na]+	292.088218	162.9
[M-H]-	268.091724	158.4
[M+NH4]+	287.132823	170.6
[M+K]+	308.062158	161.5
[M+H-H2O]+	252.096260	146.3
[M+HCOO]-	314.097201	166.2
[M+CH3COO]-	328.112851	196.2
[M+Na-2H]-	290.073666	155.4
[M]+	269.09845142	157.0
[M]-	269.09954858	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe