CID 110997

Ethyl 2-bromononanoate

Structural Information

Molecular Formula

C₁₁H₂₁BrO₂

SMILES

CCCCCCCC(C(=O)OCC)Br

InChI

InChI=1S/C11H21BrO2/c1-3-5-6-7-8-9-10(12)11(13)14-4-2/h10H,3-9H2,1-2H3

InChIKey

QARKIRQNOLQDFJ-UHFFFAOYSA-N

Compound name

ethyl 2-bromononanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 264.07248 Da
Monoisotopic Mass: 4.7
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]+	265.079756	158.3
[M+Na]+	287.061698	166.8
[M-H]-	263.065204	160.5
[M+NH4]+	282.106303	178.6
[M+K]+	303.035638	156.6
[M+H-H2O]+	247.069740	158.0
[M+HCOO]-	309.070681	176.7
[M+CH3COO]-	323.086331	195.9
[M+Na-2H]-	285.047146	161.2
[M]+	264.07193142	180.3
[M]-	264.07302858	180.3

Literature stripe

literature stripe

Patent stripe

patents stripe