CID 87370

Pentane, 1-ethoxy-

Structural Information

Molecular Formula

C₇H₁₆O

SMILES

CCCCCOCC

InChI

InChI=1S/C7H16O/c1-3-5-6-7-8-4-2/h3-7H2,1-2H3

InChIKey

VDMXPMYSWFDBJB-UHFFFAOYSA-N

Compound name

1-ethoxypentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7044
Patents: 116.12012 Da
Monoisotopic Mass: 2.6
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]+	117.127396	126.2
[M+Na]+	139.109338	133.1
[M-H]-	115.112844	126.4
[M+NH4]+	134.153943	149.2
[M+K]+	155.083278	133.3
[M+H-H2O]+	99.117380	121.8
[M+HCOO]-	161.118321	150.0
[M+CH3COO]-	175.133971	172.4
[M+Na-2H]-	137.094786	132.9
[M]+	116.11957142	129.4
[M]-	116.12066858	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe