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: 122
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	167.7
[M+Na]+	312.19342	168.9
[M-H]-	288.19692	172.2
[M+NH4]+	307.23802	180.3
[M+K]+	328.16736	170.2
[M+H-H2O]+	272.20146	159.5
[M+HCOO]-	334.20240	184.2
[M+CH3COO]-	348.21805	203.3
[M+Na-2H]-	310.17887	168.6
[M]+	289.20365	163.2
[M]-	289.20475	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe