CID 2823759

Maybridge4_002501

Structural Information

Molecular Formula

C₁₈H₁₂ClNO₂S

SMILES

C1=CC=C(C=C1)C(=O)NC(=O)C2=CC=C(S2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C18H12ClNO2S/c19-14-8-6-12(7-9-14)15-10-11-16(23-15)18(22)20-17(21)13-4-2-1-3-5-13/h1-11H,(H,20,21,22)

InChIKey

PNTSRRFLKISDEA-UHFFFAOYSA-N

Compound name

N-benzoyl-5-(4-chlorophenyl)thiophene-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 341.02774 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]+	342.035016	178.7
[M+Na]+	364.016958	187.0
[M-H]-	340.020464	189.2
[M+NH4]+	359.061563	194.8
[M+K]+	379.990898	180.4
[M+H-H2O]+	324.025000	171.9
[M+HCOO]-	386.025941	194.2
[M+CH3COO]-	400.041591	190.2
[M+Na-2H]-	362.002406	178.2
[M]+	341.02719142	182.4
[M]-	341.02828858	182.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.