CID 11107373

Methyl 8-bromooctanoate

Structural Information

Molecular Formula

C₉H₁₇BrO₂

SMILES

COC(=O)CCCCCCCBr

InChI

InChI=1S/C9H17BrO2/c1-12-9(11)7-5-3-2-4-6-8-10/h2-8H2,1H3

InChIKey

IZIJRYNUYQXBPG-UHFFFAOYSA-N

Compound name

methyl 8-bromooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 517
Patents: 236.04118 Da
Monoisotopic Mass: 3.0
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]+	237.048456	148.3
[M+Na]+	259.030398	157.9
[M-H]-	235.033904	150.8
[M+NH4]+	254.075003	169.8
[M+K]+	275.004338	147.7
[M+H-H2O]+	219.038440	148.3
[M+HCOO]-	281.039381	168.3
[M+CH3COO]-	295.055031	189.6
[M+Na-2H]-	257.015846	153.5
[M]+	236.04063142	170.2
[M]-	236.04172858	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe