CID 3008421

Chembl167283

Structural Information

Molecular Formula

C₁₈H₁₃ClN₂O₃S

SMILES

C1=CC=C(C=C1)C2=CC(=C(S2)C(=O)O)NC(=O)NC3=CC=C(C=C3)Cl

InChI

InChI=1S/C18H13ClN2O3S/c19-12-6-8-13(9-7-12)20-18(24)21-14-10-15(25-16(14)17(22)23)11-4-2-1-3-5-11/h1-10H,(H,22,23)(H2,20,21,24)

InChIKey

JYPSLSKJZFPZLL-UHFFFAOYSA-N

Compound name

3-[(4-chlorophenyl)carbamoylamino]-5-phenylthiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 372.03354 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]+	373.040816	184.2
[M+Na]+	395.022758	191.6
[M-H]-	371.026264	193.5
[M+NH4]+	390.067363	198.1
[M+K]+	410.996698	184.9
[M+H-H2O]+	355.030800	177.4
[M+HCOO]-	417.031741	199.4
[M+CH3COO]-	431.047391	213.2
[M+Na-2H]-	393.008206	183.9
[M]+	372.03299142	187.3
[M]-	372.03408858	187.3

Literature stripe

literature stripe

Patent stripe

patents stripe