CID 132354029

2138078-96-1

Structural Information

Molecular Formula

C₁₅H₁₈BrNO₅

SMILES

CC(C)(C)OC(=O)N1CCOC2=C(C1)C=C(C=C2C(=O)O)Br

InChI

InChI=1S/C15H18BrNO5/c1-15(2,3)22-14(20)17-4-5-21-12-9(8-17)6-10(16)7-11(12)13(18)19/h6-7H,4-5,8H2,1-3H3,(H,18,19)

InChIKey

DGOFSTDOTPEOHE-UHFFFAOYSA-N

Compound name

7-bromo-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 371.03683 Da
Monoisotopic Mass: 2.6
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]+	372.044106	169.6
[M+Na]+	394.026048	177.3
[M-H]-	370.029554	175.5
[M+NH4]+	389.070653	182.9
[M+K]+	409.999988	173.5
[M+H-H2O]+	354.034090	169.4
[M+HCOO]-	416.035031	181.1
[M+CH3COO]-	430.050681	209.2
[M+Na-2H]-	392.011496	173.9
[M]+	371.03628142	186.2
[M]-	371.03737858	186.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.