CID 3023018

5-hydroxypentyl 3-bromopropionate

Structural Information

Molecular Formula

C₈H₁₅BrO₃

SMILES

C(CCO)CCOC(=O)CCBr

InChI

InChI=1S/C8H15BrO3/c9-5-4-8(11)12-7-3-1-2-6-10/h10H,1-7H2

InChIKey

MLCADUOZDASYJQ-UHFFFAOYSA-N

Compound name

5-hydroxypentyl 3-bromopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.02046 Da
Monoisotopic Mass: 1.2
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]+	239.027736	147.0
[M+Na]+	261.009678	156.4
[M-H]-	237.013184	148.3
[M+NH4]+	256.054283	167.6
[M+K]+	276.983618	146.0
[M+H-H2O]+	221.017720	147.1
[M+HCOO]-	283.018661	166.1
[M+CH3COO]-	297.034311	186.0
[M+Na-2H]-	258.995126	152.2
[M]+	238.01991142	168.1
[M]-	238.02100858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.