CID 117629427

Ethyl 2-(3-bromopropoxy)acetate

Structural Information

Molecular Formula

C₇H₁₃BrO₃

SMILES

CCOC(=O)COCCCBr

InChI

InChI=1S/C7H13BrO3/c1-2-11-7(9)6-10-5-3-4-8/h2-6H2,1H3

InChIKey

SKMSTCUKRXSUFW-UHFFFAOYSA-N

Compound name

ethyl 2-(3-bromopropoxy)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 224.0048 Da
Monoisotopic Mass: 1.5
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]+	225.01208	141.4
[M+Na]+	246.99402	151.6
[M-H]-	222.99752	144.2
[M+NH4]+	242.03862	163.2
[M+K]+	262.96796	142.5
[M+H-H2O]+	207.00206	141.5
[M+HCOO]-	269.00300	162.2
[M+CH3COO]-	283.01865	185.8
[M+Na-2H]-	244.97947	147.7
[M]+	224.00425	164.0
[M]-	224.00535	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe