CID 99540

64693-23-8

Structural Information

Molecular Formula

SMILES

C1=CC(=O)C=CC1=NBr

InChI

InChI=1S/C6H4BrNO/c7-8-5-1-3-6(9)4-2-5/h1-4H

InChIKey

PZZRNAITVRJAKV-UHFFFAOYSA-N

Compound name

4-bromoiminocyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 184.94763 Da
Monoisotopic Mass: 1.1
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]+	185.95491	125.6
[M+Na]+	207.93685	137.5
[M-H]-	183.94035	133.5
[M+NH4]+	202.98145	149.3
[M+K]+	223.91079	127.5
[M+H-H2O]+	167.94489	125.8
[M+HCOO]-	229.94583	150.2
[M+CH3COO]-	243.96148	181.4
[M+Na-2H]-	205.92230	135.5
[M]+	184.94708	143.1
[M]-	184.94818	143.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.