CID 3058257

74801-44-8

Structural Information

Molecular Formula

C₂₀H₂₃ClN₂S

SMILES

CN1CCN(CC1)C2CCC3=C2C=CC=C3SC4=CC=C(C=C4)Cl

InChI

InChI=1S/C20H23ClN2S/c1-22-11-13-23(14-12-22)19-10-9-18-17(19)3-2-4-20(18)24-16-7-5-15(21)6-8-16/h2-8,19H,9-14H2,1H3

InChIKey

RUDRYQAHKKTPFA-UHFFFAOYSA-N

Compound name

1-[4-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 358.12704 Da
Monoisotopic Mass: 4.7
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]+	359.134316	185.2
[M+Na]+	381.116258	192.9
[M-H]-	357.119764	192.3
[M+NH4]+	376.160863	199.6
[M+K]+	397.090198	185.1
[M+H-H2O]+	341.124300	176.4
[M+HCOO]-	403.125241	191.8
[M+CH3COO]-	417.140891	194.5
[M+Na-2H]-	379.101706	182.3
[M]+	358.12649142	184.8
[M]-	358.12758858	184.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe