CID 3062379

3-((bis(1-methylethyl)amino)methyl)benzo(c)thiophen-1(3h)-one hydrochloride

Structural Information

Molecular Formula

C₁₅H₂₁NOS

SMILES

CC(C)N(CC1C2=CC=CC=C2C(=O)S1)C(C)C

InChI

InChI=1S/C15H21NOS/c1-10(2)16(11(3)4)9-14-12-7-5-6-8-13(12)15(17)18-14/h5-8,10-11,14H,9H2,1-4H3

InChIKey

ZNRHMHCSSPSAMJ-UHFFFAOYSA-N

Compound name

3-[[di(propan-2-yl)amino]methyl]-3H-2-benzothiophen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.1344 Da
Monoisotopic Mass: 3.6
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]+	264.141676	162.9
[M+Na]+	286.123618	169.1
[M-H]-	262.127124	168.6
[M+NH4]+	281.168223	183.6
[M+K]+	302.097558	166.9
[M+H-H2O]+	246.131660	157.0
[M+HCOO]-	308.132601	179.2
[M+CH3COO]-	322.148251	204.3
[M+Na-2H]-	284.109066	161.0
[M]+	263.13385142	166.4
[M]-	263.13494858	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.