CID 2554430

3-(3,5-dimethoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

Structural Information

Molecular Formula

C₁₇H₁₉NO₃S

SMILES

COC1=CC(=CC(=C1)C(=O)C2=C(SC3=C2CCCC3)N)OC

InChI

InChI=1S/C17H19NO3S/c1-20-11-7-10(8-12(9-11)21-2)16(19)15-13-5-3-4-6-14(13)22-17(15)18/h7-9H,3-6,18H2,1-2H3

InChIKey

KGTRUCMMVYOPBX-UHFFFAOYSA-N

Compound name

(2-amino-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: 317.10855 Da
Monoisotopic Mass: 4.3
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]+	318.115826	172.6
[M+Na]+	340.097768	179.9
[M-H]-	316.101274	179.9
[M+NH4]+	335.142373	190.2
[M+K]+	356.071708	175.8
[M+H-H2O]+	300.105810	166.2
[M+HCOO]-	362.106751	188.8
[M+CH3COO]-	376.122401	208.1
[M+Na-2H]-	338.083216	171.3
[M]+	317.10800142	175.0
[M]-	317.10909858	175.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.