CID 3068909

83975-67-1

Structural Information

Molecular Formula

C₂₀H₁₉F₄NOS₂

SMILES

CN1CCC(CC1)C2C3=C(C=CC(=C3)SC(F)(F)F)SC4=C(O2)C=CC(=C4)F

InChI

InChI=1S/C20H19F4NOS2/c1-25-8-6-12(7-9-25)19-15-11-14(28-20(22,23)24)3-5-17(15)27-18-10-13(21)2-4-16(18)26-19/h2-5,10-12,19H,6-9H2,1H3

InChIKey

HQROLBVCISYESA-UHFFFAOYSA-N

Compound name

4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 429.0844 Da
Monoisotopic Mass: 6.2
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]+	430.091676	188.4
[M+Na]+	452.073618	194.3
[M-H]-	428.077124	190.4
[M+NH4]+	447.118223	197.9
[M+K]+	468.047558	192.6
[M+H-H2O]+	412.081660	178.9
[M+HCOO]-	474.082601	187.7
[M+CH3COO]-	488.098251	194.9
[M+Na-2H]-	450.059066	187.6
[M]+	429.08385142	181.8
[M]-	429.08494858	181.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.