CID 12520152

95539-26-7

Structural Information

Molecular Formula

C₂₁H₂₅FN₂OS

SMILES

CC1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=CC(=C3)F

InChI

InChI=1S/C21H25FN2OS/c1-15-2-5-20-18(12-15)19(24-8-6-23(7-9-24)10-11-25)13-16-3-4-17(22)14-21(16)26-20/h2-5,12,14,19,25H,6-11,13H2,1H3

InChIKey

NGEOXZLKAAJWOG-UHFFFAOYSA-N

Compound name

2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 372.16718 Da
Monoisotopic Mass: 3.5
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]+	373.174456	187.0
[M+Na]+	395.156398	192.2
[M-H]-	371.159904	190.1
[M+NH4]+	390.201003	197.8
[M+K]+	411.130338	189.4
[M+H-H2O]+	355.164440	177.9
[M+HCOO]-	417.165381	193.0
[M+CH3COO]-	431.181031	194.1
[M+Na-2H]-	393.141846	186.3
[M]+	372.16663142	181.3
[M]-	372.16772858	181.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.