CID 68402620

Schembl12845017

Structural Information

Molecular Formula

C₁₃H₁₇BrO

SMILES

COC1(CCCCC1)C2=CC=C(C=C2)Br

InChI

InChI=1S/C13H17BrO/c1-15-13(9-3-2-4-10-13)11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3

InChIKey

QLANOJZUYWCJQG-UHFFFAOYSA-N

Compound name

1-bromo-4-(1-methoxycyclohexyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 268.0463 Da
Monoisotopic Mass: 3.9
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]+	269.05358	154.7
[M+Na]+	291.03552	163.5
[M-H]-	267.03902	163.2
[M+NH4]+	286.08012	176.4
[M+K]+	307.00946	153.0
[M+H-H2O]+	251.04356	154.8
[M+HCOO]-	313.04450	173.0
[M+CH3COO]-	327.06015	192.6
[M+Na-2H]-	289.02097	161.3
[M]+	268.04575	170.3
[M]-	268.04685	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe