CID 18996282

135048-94-1

Structural Information

Molecular Formula

C₁₁H₁₃BrO₂

SMILES

C1COCCC1(C2=CC(=CC=C2)Br)O

InChI

InChI=1S/C11H13BrO2/c12-10-3-1-2-9(8-10)11(13)4-6-14-7-5-11/h1-3,8,13H,4-7H2

InChIKey

HTAGDFOCHJHXHE-UHFFFAOYSA-N

Compound name

4-(3-bromophenyl)oxan-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 256.0099 Da
Monoisotopic Mass: 1.9
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]+	257.01718	149.6
[M+Na]+	278.99912	158.8
[M-H]-	255.00262	157.7
[M+NH4]+	274.04372	169.8
[M+K]+	294.97306	149.3
[M+H-H2O]+	239.00716	150.1
[M+HCOO]-	301.00810	166.5
[M+CH3COO]-	315.02375	186.4
[M+Na-2H]-	276.98457	157.7
[M]+	256.00935	164.8
[M]-	256.01045	164.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe