CID 3065093

106754-67-0

Structural Information

Molecular Formula

C₂₁H₂₅FN₂OS

SMILES

CC(C)C1=CC2=C(C=C1)S(=O)C3=C(CC2N4CCNCC4)C=CC(=C3)F

InChI

InChI=1S/C21H25FN2OS/c1-14(2)15-4-6-20-18(11-15)19(24-9-7-23-8-10-24)12-16-3-5-17(22)13-21(16)26(20)25/h3-6,11,13-14,19,23H,7-10,12H2,1-2H3

InChIKey

OKNXLPIKWZTVNQ-UHFFFAOYSA-N

Compound name

9-fluoro-5-piperazin-1-yl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 372.16718 Da
Monoisotopic Mass: 3.2
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]+	373.174456	185.9
[M+Na]+	395.156398	191.1
[M-H]-	371.159904	189.1
[M+NH4]+	390.201003	196.7
[M+K]+	411.130338	188.4
[M+H-H2O]+	355.164440	177.2
[M+HCOO]-	417.165381	191.1
[M+CH3COO]-	431.181031	193.0
[M+Na-2H]-	393.141846	184.4
[M]+	372.16663142	179.2
[M]-	372.16772858	179.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.