CID 38094

Brn 2888412

Structural Information

Molecular Formula

C₂₀H₂₅ClN₂O₃

SMILES

CC(C)(C)NCC(COC1=CC=C(C=C1)NC2=CC=C(C=CC2=O)Cl)O

InChI

InChI=1S/C20H25ClN2O3/c1-20(2,3)22-12-16(24)13-26-17-8-6-15(7-9-17)23-18-10-4-14(21)5-11-19(18)25/h4-11,16,22,24H,12-13H2,1-3H3,(H,23,25)

InChIKey

SLOFMNJNPTZBKE-UHFFFAOYSA-N

Compound name

2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-5-chlorocyclohepta-2,4,6-trien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 376.15536 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]+	377.162636	188.9
[M+Na]+	399.144578	193.6
[M-H]-	375.148084	195.1
[M+NH4]+	394.189183	200.2
[M+K]+	415.118518	194.6
[M+H-H2O]+	359.152620	181.9
[M+HCOO]-	421.153561	205.2
[M+CH3COO]-	435.169211	220.1
[M+Na-2H]-	397.130026	190.9
[M]+	376.15481142	189.4
[M]-	376.15590858	189.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.