CID 3069945

Crl 40726

Structural Information

Molecular Formula

C₁₄H₂₁NO₄

SMILES

CC(C)NCC(=O)C1=C(C=C(C=C1OC)OC)OC

InChI

InChI=1S/C14H21NO4/c1-9(2)15-8-11(16)14-12(18-4)6-10(17-3)7-13(14)19-5/h6-7,9,15H,8H2,1-5H3

InChIKey

IVMGRBAONKIFCX-UHFFFAOYSA-N

Compound name

2-(propan-2-ylamino)-1-(2,4,6-trimethoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 267.14706 Da
Monoisotopic Mass: 1.9
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]+	268.154336	161.2
[M+Na]+	290.136278	167.8
[M-H]-	266.139784	165.0
[M+NH4]+	285.180883	177.8
[M+K]+	306.110218	167.4
[M+H-H2O]+	250.144320	154.3
[M+HCOO]-	312.145261	184.2
[M+CH3COO]-	326.160911	203.9
[M+Na-2H]-	288.121726	162.5
[M]+	267.14651142	167.1
[M]-	267.14760858	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe