CID 24212760

3-chloro-n-(4-methoxybenzyl)-2-thiophenecarboxamide

Structural Information

Molecular Formula

C₁₃H₁₂ClNO₂S

SMILES

COC1=CC=C(C=C1)CNC(=O)C2=C(C=CS2)Cl

InChI

InChI=1S/C13H12ClNO2S/c1-17-10-4-2-9(3-5-10)8-15-13(16)12-11(14)6-7-18-12/h2-7H,8H2,1H3,(H,15,16)

InChIKey

FJKLBQNYJYKGBT-UHFFFAOYSA-N

Compound name

3-chloro-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.02774 Da
Monoisotopic Mass: 3.3
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]+	282.035016	161.8
[M+Na]+	304.016958	170.8
[M-H]-	280.020464	169.3
[M+NH4]+	299.061563	180.9
[M+K]+	319.990898	165.6
[M+H-H2O]+	264.025000	156.1
[M+HCOO]-	326.025941	178.2
[M+CH3COO]-	340.041591	196.9
[M+Na-2H]-	302.002406	162.4
[M]+	281.02719142	167.3
[M]-	281.02828858	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.