CID 66344446

1807941-88-3

Structural Information

Molecular Formula

C₁₁H₁₃BrO

SMILES

C1C(CC1Br)OCC2=CC=CC=C2

InChI

InChI=1S/C11H13BrO/c12-10-6-11(7-10)13-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2

InChIKey

UVNCCVPQXGEHGE-UHFFFAOYSA-N

Compound name

(3-bromocyclobutyl)oxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 240.01498 Da
Monoisotopic Mass: 3.0
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]+	241.022256	135.2
[M+Na]+	263.004198	144.4
[M-H]-	239.007704	143.9
[M+NH4]+	258.048803	150.5
[M+K]+	278.978138	137.1
[M+H-H2O]+	223.012240	130.7
[M+HCOO]-	285.013181	155.5
[M+CH3COO]-	299.028831	191.9
[M+Na-2H]-	260.989646	143.1
[M]+	240.01443142	161.0
[M]-	240.01552858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe