CID 3060047

77602-78-9

Structural Information

Molecular Formula

C₁₈H₁₈ClNOS

SMILES

CN(C)CCC(=O)C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C18H18ClNOS/c1-20(2)10-9-15(21)18-13-5-3-4-6-16(13)22-17-8-7-12(19)11-14(17)18/h3-8,11,18H,9-10H2,1-2H3

InChIKey

JVDFTDGFWQCSFF-UHFFFAOYSA-N

Compound name

1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.07977 Da
Monoisotopic Mass: 4.0
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]+	332.087046	172.5
[M+Na]+	354.068988	180.4
[M-H]-	330.072494	178.7
[M+NH4]+	349.113593	190.5
[M+K]+	370.042928	174.8
[M+H-H2O]+	314.077030	166.3
[M+HCOO]-	376.077971	183.4
[M+CH3COO]-	390.093621	183.6
[M+Na-2H]-	352.054436	175.3
[M]+	331.07922142	178.1
[M]-	331.08031858	178.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe