CID 129139514

Schembl18865557

Structural Information

Molecular Formula

C₁₁H₁₃BrO

SMILES

CC1(COC1C2=CC=C(C=C2)Br)C

InChI

InChI=1S/C11H13BrO/c1-11(2)7-13-10(11)8-3-5-9(12)6-4-8/h3-6,10H,7H2,1-2H3

InChIKey

HNCZRTLCZJVGLG-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-3,3-dimethyloxetane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 240.01498 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]+	241.02226	134.2
[M+Na]+	263.00420	145.2
[M-H]-	239.00770	144.4
[M+NH4]+	258.04880	150.6
[M+K]+	278.97814	139.0
[M+H-H2O]+	223.01224	131.1
[M+HCOO]-	285.01318	153.8
[M+CH3COO]-	299.02883	192.4
[M+Na-2H]-	260.98965	143.4
[M]+	240.01443	161.5
[M]-	240.01553	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe