CID 75746

5415-23-6

Structural Information

Molecular Formula

C₁₂H₇Br₂NO₂

SMILES

C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Br)O)Br

InChI

InChI=1S/C12H7Br2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H

InChIKey

BDJFJRVBXCGYME-UHFFFAOYSA-N

Compound name

4-(3,5-dibromo-4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 354.88434 Da
Monoisotopic Mass: 2.9
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]+	355.89162	151.7
[M+Na]+	377.87356	162.2
[M-H]-	353.87706	160.9
[M+NH4]+	372.91816	168.7
[M+K]+	393.84750	146.4
[M+H-H2O]+	337.88160	158.5
[M+HCOO]-	399.88254	168.6
[M+CH3COO]-	413.89819	212.2
[M+Na-2H]-	375.85901	157.7
[M]+	354.88379	184.8
[M]-	354.88489	184.8

Literature stripe

literature stripe

Patent stripe

patents stripe