CID 878901

333352-66-2

Structural Information

Molecular Formula

C₁₄H₁₄ClNOS

SMILES

CC1=C(C=C(C=C1)NCCC(=O)C2=CC=CS2)Cl

InChI

InChI=1S/C14H14ClNOS/c1-10-4-5-11(9-12(10)15)16-7-6-13(17)14-3-2-8-18-14/h2-5,8-9,16H,6-7H2,1H3

InChIKey

QXDHRZHCBIPAQN-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-methylanilino)-1-thiophen-2-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 279.04846 Da
Monoisotopic Mass: 4.8
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]+	280.055736	162.9
[M+Na]+	302.037678	171.6
[M-H]-	278.041184	170.2
[M+NH4]+	297.082283	182.1
[M+K]+	318.011618	165.6
[M+H-H2O]+	262.045720	157.1
[M+HCOO]-	324.046661	178.8
[M+CH3COO]-	338.062311	198.5
[M+Na-2H]-	300.023126	162.8
[M]+	279.04791142	167.4
[M]-	279.04900858	167.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.