CID 3078770

122518-84-7

Structural Information

Molecular Formula

C₂₁H₃₁ClN₂O

SMILES

CCC(C)N(CC(C1=CN(C=C1)CC2=CC=CC=C2Cl)O)C(C)CC

InChI

InChI=1S/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)19-11-12-23(14-19)13-18-9-7-8-10-20(18)22/h7-12,14,16-17,21,25H,5-6,13,15H2,1-4H3

InChIKey

DXSAFOUUFFFLGO-UHFFFAOYSA-N

Compound name

1-[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-2-[di(butan-2-yl)amino]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 362.2125 Da
Monoisotopic Mass: 4.7
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]+	363.219776	192.6
[M+Na]+	385.201718	196.6
[M-H]-	361.205224	197.2
[M+NH4]+	380.246323	206.1
[M+K]+	401.175658	191.8
[M+H-H2O]+	345.209760	184.4
[M+HCOO]-	407.210701	206.8
[M+CH3COO]-	421.226351	221.5
[M+Na-2H]-	383.187166	188.2
[M]+	362.21195142	196.7
[M]-	362.21304858	196.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.