CID 478592

22724-18-1

Structural Information

Molecular Formula

C₁₇H₁₇ClN₂OS

SMILES

CC(=O)NCCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C17H17ClN2OS/c1-12(21)19-9-4-10-20-14-5-2-3-6-16(14)22-17-8-7-13(18)11-15(17)20/h2-3,5-8,11H,4,9-10H2,1H3,(H,19,21)

InChIKey

QZEAJJHJTPPDMU-UHFFFAOYSA-N

Compound name

N-[3-(2-chlorophenothiazin-10-yl)propyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 332.075 Da
Monoisotopic Mass: 4.5
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]+	333.08228	171.8
[M+Na]+	355.06422	180.2
[M-H]-	331.06772	175.3
[M+NH4]+	350.10882	187.9
[M+K]+	371.03816	173.3
[M+H-H2O]+	315.07226	165.1
[M+HCOO]-	377.07320	181.4
[M+CH3COO]-	391.08885	182.1
[M+Na-2H]-	353.04967	175.9
[M]+	332.07445	176.2
[M]-	332.07555	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe