CID 560317

Ethyl 9-bromononanoate

Structural Information

Molecular Formula

C₁₁H₂₁BrO₂

SMILES

CCOC(=O)CCCCCCCCBr

InChI

InChI=1S/C11H21BrO2/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h2-10H2,1H3

InChIKey

KXZBPLOPBKIUTC-UHFFFAOYSA-N

Compound name

ethyl 9-bromononanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 210
Patents: 264.07248 Da
Monoisotopic Mass: 3.9
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	157.5
[M+Na]+	287.061698	166.3
[M-H]-	263.065204	159.7
[M+NH4]+	282.106303	177.9
[M+K]+	303.035638	155.7
[M+H-H2O]+	247.069740	157.2
[M+HCOO]-	309.070681	176.8
[M+CH3COO]-	323.086331	195.2
[M+Na-2H]-	285.047146	161.7
[M]+	264.07193142	180.2
[M]-	264.07302858	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe