CID 4868424

793678-86-1

Structural Information

Molecular Formula

C₂₀H₂₅NO₂S

SMILES

CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)C3=CC=C(C=C3)OC)N

InChI

InChI=1S/C20H25NO2S/c1-20(2,3)13-7-10-15-16(11-13)24-19(21)17(15)18(22)12-5-8-14(23-4)9-6-12/h5-6,8-9,13H,7,10-11,21H2,1-4H3

InChIKey

YENGKNWKJZXNQQ-UHFFFAOYSA-N

Compound name

(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 343.1606 Da
Monoisotopic Mass: 6.0
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]+	344.167876	183.5
[M+Na]+	366.149818	190.0
[M-H]-	342.153324	190.5
[M+NH4]+	361.194423	200.3
[M+K]+	382.123758	185.4
[M+H-H2O]+	326.157860	177.4
[M+HCOO]-	388.158801	196.9
[M+CH3COO]-	402.174451	214.6
[M+Na-2H]-	364.135266	181.5
[M]+	343.16005142	185.0
[M]-	343.16114858	185.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.