CID 59615995

782475-37-0

Structural Information

Molecular Formula

C₁₃H₂₅BrO₅

SMILES

CC(C)(C)OC(=O)CCOCCOCCOCCBr

InChI

InChI=1S/C13H25BrO5/c1-13(2,3)19-12(15)4-6-16-8-10-18-11-9-17-7-5-14/h4-11H2,1-3H3

InChIKey

ISAHSVMMFPHXFG-UHFFFAOYSA-N

Compound name

tert-butyl 3-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 340.08853 Da
Monoisotopic Mass: 1.4
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]+	341.09581	174.3
[M+Na]+	363.07775	182.3
[M-H]-	339.08125	176.2
[M+NH4]+	358.12235	191.7
[M+K]+	379.05169	173.0
[M+H-H2O]+	323.08579	173.4
[M+HCOO]-	385.08673	192.1
[M+CH3COO]-	399.10238	205.8
[M+Na-2H]-	361.06320	178.3
[M]+	340.08798	201.1
[M]-	340.08908	201.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe