CID 111122

Vetrabutine

Structural Information

Molecular Formula

C₂₀H₂₇NO₂

SMILES

CN(C)C(CCCC1=CC=CC=C1)C2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3

InChIKey

HEFVRVOEBZDOJU-UHFFFAOYSA-N

Compound name

1-(3,4-dimethoxyphenyl)-N,N-dimethyl-4-phenylbutan-1-amine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 154
Patents: 313.2042 Da
Monoisotopic Mass: 4.4
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]+	314.211476	178.4
[M+Na]+	336.193418	183.0
[M-H]-	312.196924	185.7
[M+NH4]+	331.238023	193.2
[M+K]+	352.167358	180.8
[M+H-H2O]+	296.201460	169.3
[M+HCOO]-	358.202401	201.6
[M+CH3COO]-	372.218051	215.4
[M+Na-2H]-	334.178866	180.0
[M]+	313.20365142	183.0
[M]-	313.20474858	183.0

Literature stripe

literature stripe

Patent stripe

patents stripe