CID 874681

Methyl 2-amino-4-(4-chlorophenyl)-5-methyl-3-thiophenecarboxylate

Structural Information

Molecular Formula

C₁₃H₁₂ClNO₂S

SMILES

CC1=C(C(=C(S1)N)C(=O)OC)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H12ClNO2S/c1-7-10(8-3-5-9(14)6-4-8)11(12(15)18-7)13(16)17-2/h3-6H,15H2,1-2H3

InChIKey

YDTXFIUCMWUHLI-UHFFFAOYSA-N

Compound name

methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.02774 Da
Monoisotopic Mass: 4.3
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	161.6
[M+Na]+	304.016958	172.2
[M-H]-	280.020464	169.3
[M+NH4]+	299.061563	181.0
[M+K]+	319.990898	166.8
[M+H-H2O]+	264.025000	156.5
[M+HCOO]-	326.025941	177.3
[M+CH3COO]-	340.041591	198.6
[M+Na-2H]-	302.002406	159.9
[M]+	281.02719142	166.9
[M]-	281.02828858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.