CID 121596153

1551418-99-5

Structural Information

Molecular Formula

C₁₄H₁₈BNO₄

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=C3C(=CC=C2)NC(=O)CO3

InChI

InChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)9-6-5-7-10-12(9)18-8-11(17)16-10/h5-7H,8H2,1-4H3,(H,16,17)

InChIKey

GIYGTMCBAFSBRI-UHFFFAOYSA-N

Compound name

8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 275.13287 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]+	276.140146	158.9
[M+Na]+	298.122088	168.3
[M-H]-	274.125594	166.3
[M+NH4]+	293.166693	176.3
[M+K]+	314.096028	168.4
[M+H-H2O]+	258.130130	153.5
[M+HCOO]-	320.131071	173.2
[M+CH3COO]-	334.146721	171.4
[M+Na-2H]-	296.107536	164.6
[M]+	275.13232142	160.3
[M]-	275.13341858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe