CID 6918682

478082-99-4

Structural Information

Molecular Formula

C₁₉H₂₁N₃O₂S

SMILES

CN1CCN(CC1)C2=CC=CC3=C2NC=C3S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C19H21N3O2S/c1-21-10-12-22(13-11-21)17-9-5-8-16-18(14-20-19(16)17)25(23,24)15-6-3-2-4-7-15/h2-9,14,20H,10-13H2,1H3

InChIKey

AOPYPEADLGTXRA-UHFFFAOYSA-N

Compound name

3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-1H-indole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 44
Patents: 355.13544 Da
Monoisotopic Mass: 2.8
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]+	356.14272	184.0
[M+Na]+	378.12466	192.7
[M-H]-	354.12816	189.6
[M+NH4]+	373.16926	195.3
[M+K]+	394.09860	185.4
[M+H-H2O]+	338.13270	175.1
[M+HCOO]-	400.13364	194.7
[M+CH3COO]-	414.14929	193.2
[M+Na-2H]-	376.11011	185.7
[M]+	355.13489	183.2
[M]-	355.13599	183.2

Literature stripe

literature stripe

Patent stripe

patents stripe