CID 10610018

87779-78-0

Structural Information

Molecular Formula

C₁₁H₁₁BrO

SMILES

C1CCC(=O)C2=C(C1)C=CC(=C2)Br

InChI

InChI=1S/C11H11BrO/c12-9-6-5-8-3-1-2-4-11(13)10(8)7-9/h5-7H,1-4H2

InChIKey

BBLCBJCONMZHBE-UHFFFAOYSA-N

Compound name

3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 237.99933 Da
Monoisotopic Mass: 3.3
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]+	239.00661	140.4
[M+Na]+	260.98855	149.7
[M-H]-	236.99205	148.3
[M+NH4]+	256.03315	161.5
[M+K]+	276.96249	142.9
[M+H-H2O]+	220.99659	142.3
[M+HCOO]-	282.99753	158.8
[M+CH3COO]-	297.01318	154.8
[M+Na-2H]-	258.97400	147.9
[M]+	237.99878	153.3
[M]-	237.99988	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe