CID 3050723

1-propanone, 1-(7-chloro-9-((4-methyl-1-piperazinyl)methyl)-9h-thioxanthen-2-yl)-, (z)-2-butenedioate, hydrate (2:4:1)

Structural Information

Molecular Formula

C₂₂H₂₅ClN₂OS

SMILES

CCC(=O)C1=CC2=C(C=C1)SC3=C(C2CN4CCN(CC4)C)C=C(C=C3)Cl

InChI

InChI=1S/C22H25ClN2OS/c1-3-20(26)15-4-6-21-17(12-15)19(14-25-10-8-24(2)9-11-25)18-13-16(23)5-7-22(18)27-21/h4-7,12-13,19H,3,8-11,14H2,1-2H3

InChIKey

UTGXHRSTUNWIGJ-UHFFFAOYSA-N

Compound name

1-[7-chloro-9-[(4-methylpiperazin-1-yl)methyl]-9H-thioxanthen-2-yl]propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 400.1376 Da
Monoisotopic Mass: 4.4
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]+	401.144876	193.1
[M+Na]+	423.126818	199.9
[M-H]-	399.130324	197.2
[M+NH4]+	418.171423	204.8
[M+K]+	439.100758	192.2
[M+H-H2O]+	383.134860	184.0
[M+HCOO]-	445.135801	195.6
[M+CH3COO]-	459.151451	200.7
[M+Na-2H]-	421.112266	191.9
[M]+	400.13705142	194.2
[M]-	400.13814858	194.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.