CID 14305119

7-bromo-4-(prop-2-yn-1-yl)-2h-benzo[b][1,4]oxazin-3(4h)-one

Structural Information

Molecular Formula

C₁₁H₈BrNO₂

SMILES

C#CCN1C(=O)COC2=C1C=CC(=C2)Br

InChI

InChI=1S/C11H8BrNO2/c1-2-5-13-9-4-3-8(12)6-10(9)15-7-11(13)14/h1,3-4,6H,5,7H2

InChIKey

SERCYVBXWNQRRN-UHFFFAOYSA-N

Compound name

7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 264.97385 Da
Monoisotopic Mass: 1.9
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]+	265.981126	143.8
[M+Na]+	287.963068	158.3
[M-H]-	263.966574	147.1
[M+NH4]+	283.007673	160.7
[M+K]+	303.937008	146.1
[M+H-H2O]+	247.971110	137.3
[M+HCOO]-	309.972051	158.1
[M+CH3COO]-	323.987701	199.8
[M+Na-2H]-	285.948516	150.8
[M]+	264.97330142	155.7
[M]-	264.97439858	155.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.