CID 3048001

N 748

Structural Information

Molecular Formula

C₂₁H₂₄N₂S

SMILES

CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=CC=CC=C42

InChI

InChI=1S/C21H24N2S/c1-22-13-15-23(16-14-22)12-6-9-17-18-7-2-4-10-20(18)24-21-11-5-3-8-19(17)21/h2-5,7-11H,6,12-16H2,1H3

InChIKey

MVMULHSZWQNJKA-UHFFFAOYSA-N

Compound name

1-methyl-4-(3-thioxanthen-9-ylidenepropyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 336.16602 Da
Monoisotopic Mass: 4.6
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]+	337.173296	179.0
[M+Na]+	359.155238	184.7
[M-H]-	335.158744	182.8
[M+NH4]+	354.199843	192.2
[M+K]+	375.129178	177.0
[M+H-H2O]+	319.163280	169.0
[M+HCOO]-	381.164221	187.5
[M+CH3COO]-	395.179871	187.2
[M+Na-2H]-	357.140686	180.9
[M]+	336.16547142	175.8
[M]-	336.16656858	175.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe