CID 4868423

793678-85-0

Structural Information

Molecular Formula

C₂₁H₂₇NO₃S

SMILES

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

InChI

InChI=1S/C21H27NO3S/c1-21(2,3)13-6-7-16-17(10-13)26-20(22)18(16)19(23)12-8-14(24-4)11-15(9-12)25-5/h8-9,11,13H,6-7,10,22H2,1-5H3

InChIKey

KBPZMHOZVWHWGG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 373.17117 Da
Monoisotopic Mass: 5.9
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]+	374.178446	191.0
[M+Na]+	396.160388	197.5
[M-H]-	372.163894	198.1
[M+NH4]+	391.204993	206.6
[M+K]+	412.134328	193.5
[M+H-H2O]+	356.168430	184.8
[M+HCOO]-	418.169371	204.2
[M+CH3COO]-	432.185021	221.0
[M+Na-2H]-	394.145836	188.2
[M]+	373.17062142	194.6
[M]-	373.17171858	194.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.