CID 11265571

123469-92-1

Structural Information

Molecular Formula

C₁₁H₂₁BrO₂

SMILES

CCOC(=O)C(C)(C)CCCCCBr

InChI

InChI=1S/C11H21BrO2/c1-4-14-10(13)11(2,3)8-6-5-7-9-12/h4-9H2,1-3H3

InChIKey

SYRIIFZUZOIRNU-UHFFFAOYSA-N

Compound name

ethyl 7-bromo-2,2-dimethylheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 203
Patents: 264.07248 Da
Monoisotopic Mass: 3.7
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]+	265.07976	158.1
[M+Na]+	287.06170	167.4
[M-H]-	263.06520	160.6
[M+NH4]+	282.10630	178.7
[M+K]+	303.03564	157.0
[M+H-H2O]+	247.06974	158.4
[M+HCOO]-	309.07068	176.0
[M+CH3COO]-	323.08633	195.5
[M+Na-2H]-	285.04715	162.9
[M]+	264.07193	180.3
[M]-	264.07303	180.3

Literature stripe

literature stripe

Patent stripe

patents stripe