CID 146145910

2416233-92-4

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₃

SMILES

C1COC2=C(C=CC(=C2)Br)C(N1)C(=O)O

InChI

InChI=1S/C10H10BrNO3/c11-6-1-2-7-8(5-6)15-4-3-12-9(7)10(13)14/h1-2,5,9,12H,3-4H2,(H,13,14)

InChIKey

YQRYNWKFNRHZMX-UHFFFAOYSA-N

Compound name

8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 270.9844 Da
Monoisotopic Mass: -0.8
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]+	271.991676	145.8
[M+Na]+	293.973618	154.2
[M-H]-	269.977124	150.5
[M+NH4]+	289.018223	161.8
[M+K]+	309.947558	148.5
[M+H-H2O]+	253.981660	146.0
[M+HCOO]-	315.982601	159.3
[M+CH3COO]-	329.998251	190.2
[M+Na-2H]-	291.959066	152.6
[M]+	270.98385142	158.2
[M]-	270.98494858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.