CID 53434338

1057673-68-3

Structural Information

Molecular Formula

C₉H₁₀BrFO

SMILES

C1=CC(=C(C=C1Br)CCCO)F

InChI

InChI=1S/C9H10BrFO/c10-8-3-4-9(11)7(6-8)2-1-5-12/h3-4,6,12H,1-2,5H2

InChIKey

RADLVHVOWIOWAY-UHFFFAOYSA-N

Compound name

3-(5-bromo-2-fluorophenyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 231.98991 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]+	232.99719	141.9
[M+Na]+	254.97913	153.8
[M-H]-	230.98263	145.9
[M+NH4]+	250.02373	163.2
[M+K]+	270.95307	142.0
[M+H-H2O]+	214.98717	141.6
[M+HCOO]-	276.98811	161.6
[M+CH3COO]-	291.00376	186.0
[M+Na-2H]-	252.96458	148.4
[M]+	231.98936	159.5
[M]-	231.99046	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe