CID 197945

Hexacaine

Structural Information

Molecular Formula

C₁₈H₂₇NO₂

SMILES

CCCOC1=CC=C(C=C1)C(=O)CCN2CCCCCC2

InChI

InChI=1S/C18H27NO2/c1-2-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-3-4-6-13-19/h7-10H,2-6,11-15H2,1H3

InChIKey

XJLSIHLNCRSPKR-UHFFFAOYSA-N

Compound name

3-(azepan-1-yl)-1-(4-propoxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 89
Patents: 289.2042 Da
Monoisotopic Mass: 3.6
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]+	290.21148	170.4
[M+Na]+	312.19342	179.5
[M+NH4]+	307.23802	177.0
[M+K]+	328.16736	173.7
[M-H]-	288.19692	173.0
[M+Na-2H]-	310.17887	176.0
[M]+	289.20365	172.3
[M]-	289.20475	172.3

Literature stripe

literature stripe

Patent stripe

patents stripe