CID 11971054

89516-40-5

Structural Information

Molecular Formula

C₂₁H₂₄N₂OS

SMILES

C1CCCN(CC1)CCC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4N3

InChI

InChI=1S/C21H24N2OS/c24-19(11-14-23-12-5-1-2-6-13-23)16-9-10-21-18(15-16)22-17-7-3-4-8-20(17)25-21/h3-4,7-10,15,22H,1-2,5-6,11-14H2

InChIKey

MKIRSERTEGYWKE-UHFFFAOYSA-N

Compound name

3-(azepan-1-yl)-1-(10H-phenothiazin-2-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 352.16095 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]+	353.168226	183.0
[M+Na]+	375.150168	185.8
[M-H]-	351.153674	186.4
[M+NH4]+	370.194773	193.6
[M+K]+	391.124108	183.0
[M+H-H2O]+	335.158210	174.7
[M+HCOO]-	397.159151	189.3
[M+CH3COO]-	411.174801	189.6
[M+Na-2H]-	373.135616	183.9
[M]+	352.16040142	175.9
[M]-	352.16149858	175.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.