CID 95333

Ethyl 2-bromoheptanoate

Structural Information

Molecular Formula

C₉H₁₇BrO₂

SMILES

CCCCCC(C(=O)OCC)Br

InChI

InChI=1S/C9H17BrO2/c1-3-5-6-7-8(10)9(11)12-4-2/h8H,3-7H2,1-2H3

InChIKey

GNCLPIAYAPQPOU-UHFFFAOYSA-N

Compound name

ethyl 2-bromoheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 169
Patents: 236.04118 Da
Monoisotopic Mass: 3.6
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]+	237.04846	149.0
[M+Na]+	259.03040	158.3
[M-H]-	235.03390	151.6
[M+NH4]+	254.07500	170.4
[M+K]+	275.00434	148.6
[M+H-H2O]+	219.03844	149.1
[M+HCOO]-	281.03938	168.0
[M+CH3COO]-	295.05503	190.3
[M+Na-2H]-	257.01585	153.0
[M]+	236.04063	170.3
[M]-	236.04173	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe