CID 33673

Hexamethylene-urethane

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

CCOC(=O)N1CCCCCC1

InChI

InChI=1S/C9H17NO2/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

InChIKey

QTALNDLQMOUACM-UHFFFAOYSA-N

Compound name

ethyl azepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 171.12593 Da
Monoisotopic Mass: 1.7
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]+	172.13321	135.7
[M+Na]+	194.11515	143.5
[M+NH4]+	189.15975	142.5
[M+K]+	210.08909	140.1
[M-H]-	170.11865	135.9
[M+Na-2H]-	192.10060	140.0
[M]+	171.12538	136.6
[M]-	171.12648	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe