CID 113914

63833-96-5

Structural Information

Molecular Formula

C₂₂H₂₈N₂S

SMILES

CCCCN1CCCCC1CN2C3=CC=CC=C3SC4=CC=CC=C42

InChI

InChI=1S/C22H28N2S/c1-2-3-15-23-16-9-8-10-18(23)17-24-19-11-4-6-13-21(19)25-22-14-7-5-12-20(22)24/h4-7,11-14,18H,2-3,8-10,15-17H2,1H3

InChIKey

LCAAEPGBRICJHD-UHFFFAOYSA-N

Compound name

10-[(1-butylpiperidin-2-yl)methyl]phenothiazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 352.19733 Da
Monoisotopic Mass: 5.9
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]+	353.204606	183.6
[M+Na]+	375.186548	188.5
[M-H]-	351.190054	187.1
[M+NH4]+	370.231153	196.2
[M+K]+	391.160488	181.1
[M+H-H2O]+	335.194590	173.3
[M+HCOO]-	397.195531	191.6
[M+CH3COO]-	411.211181	191.3
[M+Na-2H]-	373.171996	185.0
[M]+	352.19678142	181.5
[M]-	352.19787858	181.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.