CID 71310576

1257739-16-4

Structural Information

Molecular Formula

C₁₂H₁₁BN₂O₄

SMILES

B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CC=C2C#N

InChI

InChI=1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-5-3-2-4-9(10)6-14/h2-5H,7-8H2,1H3

InChIKey

RBAKTQMELMUSRQ-UHFFFAOYSA-N

Compound name

2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 258.08118 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]+	259.088456	152.2
[M+Na]+	281.070398	158.3
[M-H]-	257.073904	154.7
[M+NH4]+	276.115003	157.5
[M+K]+	297.044338	158.4
[M+H-H2O]+	241.078440	145.0
[M+HCOO]-	303.079381	158.9
[M+CH3COO]-	317.095031	232.0
[M+Na-2H]-	279.055846	152.3
[M]+	258.08063142	150.1
[M]-	258.08172858	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe