CID 33014

Talsupram

Structural Information

Molecular Formula

C₂₀H₂₅NS

SMILES

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

InChI

InChI=1S/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3

InChIKey

FKHYYOUFMJBLAF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 14
References: 2615
Patents: 311.17078 Da
Monoisotopic Mass: 4.3
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]+	312.17806	172.9
[M+Na]+	334.16000	180.9
[M-H]-	310.16350	180.4
[M+NH4]+	329.20460	195.0
[M+K]+	350.13394	174.9
[M+H-H2O]+	294.16804	166.4
[M+HCOO]-	356.16898	190.6
[M+CH3COO]-	370.18463	184.6
[M+Na-2H]-	332.14545	176.4
[M]+	311.17023	175.7
[M]-	311.17133	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe