CID 276460

20335-69-7

Structural Information

Molecular Formula

C₁₆H₁₇NO₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2

InChI

InChI=1S/C16H17NO2S/c1-13-6-8-16(9-7-13)20(18,19)17-11-10-14-4-2-3-5-15(14)12-17/h2-9H,10-12H2,1H3

InChIKey

ABXZGZXVLBYJDK-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 11
Patents: 287.098 Da
Monoisotopic Mass: 3.0
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]+	288.10528	163.4
[M+Na]+	310.08722	177.9
[M+NH4]+	305.13182	172.5
[M+K]+	326.06116	168.2
[M-H]-	286.09072	167.6
[M+Na-2H]-	308.07267	171.7
[M]+	287.09745	167.3
[M]-	287.09855	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe