CID 554079

Methyl 10-bromodecanoate

Structural Information

Molecular Formula

C₁₁H₂₁BrO₂

SMILES

COC(=O)CCCCCCCCCBr

InChI

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

InChIKey

SHCRSWJVWSAMKQ-UHFFFAOYSA-N

Compound name

methyl 10-bromodecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 235
Patents: 264.07248 Da
Monoisotopic Mass: 4.0
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]+	265.07976	157.5
[M+Na]+	287.06170	166.3
[M-H]-	263.06520	159.7
[M+NH4]+	282.10630	177.9
[M+K]+	303.03564	155.7
[M+H-H2O]+	247.06974	157.2
[M+HCOO]-	309.07068	176.8
[M+CH3COO]-	323.08633	195.2
[M+Na-2H]-	285.04715	161.7
[M]+	264.07193	180.2
[M]-	264.07303	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe