CID 33317

26106-04-7

Structural Information

Molecular Formula

C₂₁H₂₇NS

SMILES

CC1(C2=CC=CC=C2C(S1)(CCCN(C)C)C3=CC=CC=C3)C

InChI

InChI=1S/C21H27NS/c1-20(2)18-13-8-9-14-19(18)21(23-20,15-10-16-22(3)4)17-11-6-5-7-12-17/h5-9,11-14H,10,15-16H2,1-4H3

InChIKey

QHLXNYWODHKHRO-UHFFFAOYSA-N

Compound name

3-(3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl)-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 325.18643 Da
Monoisotopic Mass: 4.8
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]+	326.193706	178.0
[M+Na]+	348.175648	185.5
[M-H]-	324.179154	186.6
[M+NH4]+	343.220253	200.1
[M+K]+	364.149588	180.7
[M+H-H2O]+	308.183690	171.0
[M+HCOO]-	370.184631	195.7
[M+CH3COO]-	384.200281	189.6
[M+Na-2H]-	346.161096	180.1
[M]+	325.18588142	182.2
[M]-	325.18697858	182.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe