CID 10420225

4-bromo-1,1-dimethoxybutane

Structural Information

Molecular Formula

C₆H₁₃BrO₂

SMILES

COC(CCCBr)OC

InChI

InChI=1S/C6H13BrO2/c1-8-6(9-2)4-3-5-7/h6H,3-5H2,1-2H3

InChIKey

QPNPLSCMVPQSEZ-UHFFFAOYSA-N

Compound name

4-bromo-1,1-dimethoxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 196.00989 Da
Monoisotopic Mass: 1.6
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]+	197.01717	136.0
[M+Na]+	218.99911	146.4
[M-H]-	195.00261	139.0
[M+NH4]+	214.04371	159.0
[M+K]+	234.97305	137.6
[M+H-H2O]+	179.00715	136.5
[M+HCOO]-	241.00809	156.7
[M+CH3COO]-	255.02374	182.6
[M+Na-2H]-	216.98456	142.8
[M]+	196.00934	157.7
[M]-	196.01044	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe