CID 89188136

Schembl13855791

Structural Information

Molecular Formula

C₁₂H₁₉NO

SMILES

CCC1=CC=CC(=C1NCOCC)C

InChI

InChI=1S/C12H19NO/c1-4-11-8-6-7-10(3)12(11)13-9-14-5-2/h6-8,13H,4-5,9H2,1-3H3

InChIKey

SQWPFHMYQCSKPP-UHFFFAOYSA-N

Compound name

N-(ethoxymethyl)-2-ethyl-6-methylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 193.14667 Da
Monoisotopic Mass: 3.4
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]+	194.15395	144.3
[M+Na]+	216.13589	151.4
[M-H]-	192.13939	148.0
[M+NH4]+	211.18049	164.2
[M+K]+	232.10983	149.3
[M+H-H2O]+	176.14393	138.1
[M+HCOO]-	238.14487	169.2
[M+CH3COO]-	252.16052	189.5
[M+Na-2H]-	214.12134	149.8
[M]+	193.14612	146.8
[M]-	193.14722	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe