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: 95
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]+	172.133206	133.2
[M+Na]+	194.115148	135.8
[M-H]-	170.118654	135.5
[M+NH4]+	189.159753	150.6
[M+K]+	210.089088	139.8
[M+H-H2O]+	154.123190	126.8
[M+HCOO]-	216.124131	151.1
[M+CH3COO]-	230.139781	179.8
[M+Na-2H]-	192.100596	137.2
[M]+	171.12538142	127.7
[M]-	171.12647858	127.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe