CID 800191

346445-29-2

Structural Information

Molecular Formula

C₁₆H₁₉NOS

SMILES

CC(C)C1=CC=C(C=C1)NCCC(=O)C2=CC=CS2

InChI

InChI=1S/C16H19NOS/c1-12(2)13-5-7-14(8-6-13)17-10-9-15(18)16-4-3-11-19-16/h3-8,11-12,17H,9-10H2,1-2H3

InChIKey

OBARIISCDAUKKL-UHFFFAOYSA-N

Compound name

3-(4-propan-2-ylanilino)-1-thiophen-2-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 273.11874 Da
Monoisotopic Mass: 4.9
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]+	274.126016	165.4
[M+Na]+	296.107958	171.2
[M-H]-	272.111464	172.0
[M+NH4]+	291.152563	183.5
[M+K]+	312.081898	167.0
[M+H-H2O]+	256.116000	158.3
[M+HCOO]-	318.116941	184.1
[M+CH3COO]-	332.132591	200.5
[M+Na-2H]-	294.093406	164.3
[M]+	273.11819142	167.5
[M]-	273.11928858	167.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.