CID 3012975

Chembl186854

Structural Information

Molecular Formula

C₁₈H₁₉NOS

SMILES

CC1=CC2=C(C=C1NC3=CC=C(C=C3)OC)SC(=C2C)C

InChI

InChI=1S/C18H19NOS/c1-11-9-16-12(2)13(3)21-18(16)10-17(11)19-14-5-7-15(20-4)8-6-14/h5-10,19H,1-4H3

InChIKey

VEWZEQUYNZFLCZ-UHFFFAOYSA-N

Compound name

N-(4-methoxyphenyl)-2,3,5-trimethyl-1-benzothiophen-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 297.11874 Da
Monoisotopic Mass: 5.6
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]+	298.126016	167.9
[M+Na]+	320.107958	179.3
[M-H]-	296.111464	177.2
[M+NH4]+	315.152563	187.6
[M+K]+	336.081898	173.6
[M+H-H2O]+	280.116000	161.4
[M+HCOO]-	342.116941	189.2
[M+CH3COO]-	356.132591	181.4
[M+Na-2H]-	318.093406	169.6
[M]+	297.11819142	174.7
[M]-	297.11928858	174.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.