CID 11151

Brocresine

Structural Information

Molecular Formula

C₇H₈BrNO₂

SMILES

C1=CC(=C(C=C1CON)O)Br

InChI

InChI=1S/C7H8BrNO2/c8-6-2-1-5(4-11-9)3-7(6)10/h1-3,10H,4,9H2

InChIKey

QNWOSJAGFSUDFE-UHFFFAOYSA-N

Compound name

5-(aminooxymethyl)-2-bromophenol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 35
References: 760
Patents: 216.97385 Da
Monoisotopic Mass: 1.2
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]+	217.981126	136.2
[M+Na]+	239.963068	147.7
[M-H]-	215.966574	141.1
[M+NH4]+	235.007673	157.3
[M+K]+	255.937008	136.5
[M+H-H2O]+	199.971110	135.9
[M+HCOO]-	261.972051	157.9
[M+CH3COO]-	275.987701	183.7
[M+Na-2H]-	237.948516	143.5
[M]+	216.97330142	153.7
[M]-	216.97439858	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe