CID 67057666

3-((4-bromophenyl)methyl)cyclobutan-1-one

Structural Information

Molecular Formula

C₁₁H₁₁BrO

SMILES

C1C(CC1=O)CC2=CC=C(C=C2)Br

InChI

InChI=1S/C11H11BrO/c12-10-3-1-8(2-4-10)5-9-6-11(13)7-9/h1-4,9H,5-7H2

InChIKey

AVJNRBXLLKVTQW-UHFFFAOYSA-N

Compound name

3-[(4-bromophenyl)methyl]cyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 237.99933 Da
Monoisotopic Mass: 2.6
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	133.8
[M+Na]+	260.98855	144.1
[M-H]-	236.99205	142.9
[M+NH4]+	256.03315	149.4
[M+K]+	276.96249	136.2
[M+H-H2O]+	220.99659	129.5
[M+HCOO]-	282.99753	154.2
[M+CH3COO]-	297.01318	192.1
[M+Na-2H]-	258.97400	141.0
[M]+	237.99878	159.3
[M]-	237.99988	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe