CID 13498288

Acetophenone, 3'-(sec-butoxymethyl)-4'-(2-hydroxy-3-(isopropylamino)propoxy)-, fumarate (2:1)

Structural Information

Molecular Formula

C₁₉H₃₁NO₄

SMILES

CCC(C)OCC1=C(C=CC(=C1)C(=O)C)OCC(CNC(C)C)O

InChI

InChI=1S/C19H31NO4/c1-6-14(4)23-11-17-9-16(15(5)21)7-8-19(17)24-12-18(22)10-20-13(2)3/h7-9,13-14,18,20,22H,6,10-12H2,1-5H3

InChIKey

IGMUBVKCNKXFDO-UHFFFAOYSA-N

Compound name

1-[3-(butan-2-yloxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.2253 Da
Monoisotopic Mass: 2.3
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]+	338.232576	185.5
[M+Na]+	360.214518	188.1
[M-H]-	336.218024	186.7
[M+NH4]+	355.259123	198.1
[M+K]+	376.188458	186.8
[M+H-H2O]+	320.222560	178.0
[M+HCOO]-	382.223501	203.3
[M+CH3COO]-	396.239151	216.9
[M+Na-2H]-	358.199966	181.9
[M]+	337.22475142	189.7
[M]-	337.22584858	189.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.