CID 20718

3-bromotropolone

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7H5BrO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H,9,10)

InChIKey

ZWZVMMDEDBKUEC-UHFFFAOYSA-N

Compound name

3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 52
Patents: 199.9473 Da
Monoisotopic Mass: 1.9
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]+	200.954576	124.6
[M+Na]+	222.936518	135.2
[M-H]-	198.940024	131.2
[M+NH4]+	217.981123	145.6
[M+K]+	238.910458	129.5
[M+H-H2O]+	182.944560	126.3
[M+HCOO]-	244.945501	145.6
[M+CH3COO]-	258.961151	181.0
[M+Na-2H]-	220.921966	132.8
[M]+	199.94675142	139.3
[M]-	199.94784858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe