CID 3054170

70931-67-8

Structural Information

Molecular Formula

C₂₁H₂₅FN₂OS

SMILES

CCOC1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=CC(=C3)F

InChI

InChI=1S/C21H25FN2OS/c1-3-25-17-6-7-20-18(14-17)19(24-10-8-23(2)9-11-24)12-15-4-5-16(22)13-21(15)26-20/h4-7,13-14,19H,3,8-12H2,1-2H3

InChIKey

JLIBHWZRKUAMOT-UHFFFAOYSA-N

Compound name

1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 372.16718 Da
Monoisotopic Mass: 4.1
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	187.2
[M+Na]+	395.156398	192.8
[M-H]-	371.159904	191.6
[M+NH4]+	390.201003	198.7
[M+K]+	411.130338	190.6
[M+H-H2O]+	355.164440	177.8
[M+HCOO]-	417.165381	194.6
[M+CH3COO]-	431.181031	194.9
[M+Na-2H]-	393.141846	186.7
[M]+	372.16663142	183.1
[M]-	372.16772858	183.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe