CID 64203179

158771-47-2

Structural Information

Molecular Formula

C₁₃H₁₇BrO₃

SMILES

COC(=O)C1=CC=C(C=C1)OCCCCCBr

InChI

InChI=1S/C13H17BrO3/c1-16-13(15)11-5-7-12(8-6-11)17-10-4-2-3-9-14/h5-8H,2-4,9-10H2,1H3

InChIKey

IZESMFHWBSRQFQ-UHFFFAOYSA-N

Compound name

methyl 4-(5-bromopentoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 300.0361 Da
Monoisotopic Mass: 4.1
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]+	301.04338	161.0
[M+Na]+	323.02532	170.6
[M-H]-	299.02882	166.6
[M+NH4]+	318.06992	179.9
[M+K]+	338.99926	160.1
[M+H-H2O]+	283.03336	160.1
[M+HCOO]-	345.03430	181.5
[M+CH3COO]-	359.04995	199.2
[M+Na-2H]-	321.01077	166.0
[M]+	300.03555	183.8
[M]-	300.03665	183.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe