CID 64202979

1-bromo-5-(tert-butoxy)pentane

Structural Information

Molecular Formula

SMILES

CC(C)(C)OCCCCCBr

InChI

InChI=1S/C9H19BrO/c1-9(2,3)11-8-6-4-5-7-10/h4-8H2,1-3H3

InChIKey

BIBVCLCXUFMBSO-UHFFFAOYSA-N

Compound name

1-bromo-5-[(2-methylpropan-2-yl)oxy]pentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 222.06194 Da
Monoisotopic Mass: 2.9
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]+	223.069216	147.6
[M+Na]+	245.051158	157.8
[M-H]-	221.054664	150.5
[M+NH4]+	240.095763	170.0
[M+K]+	261.025098	147.7
[M+H-H2O]+	205.059200	148.5
[M+HCOO]-	267.060141	166.7
[M+CH3COO]-	281.075791	188.2
[M+Na-2H]-	243.036606	154.6
[M]+	222.06139142	169.1
[M]-	222.06248858	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe