CID 503522

Chembl352783

Structural Information

Molecular Formula

C₁₈H₁₅NO₄S₂

SMILES

CC1=CC(=CC=C1)S(=O)(=O)NC2=C(SC(=C2)C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C18H15NO4S2/c1-12-6-5-9-14(10-12)25(22,23)19-15-11-16(24-17(15)18(20)21)13-7-3-2-4-8-13/h2-11,19H,1H3,(H,20,21)

InChIKey

FADMNFYVMHVZHQ-UHFFFAOYSA-N

Compound name

3-[(3-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 373.04425 Da
Monoisotopic Mass: 4.6
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]+	374.05153	185.6
[M+Na]+	396.03347	193.6
[M-H]-	372.03697	194.3
[M+NH4]+	391.07807	198.9
[M+K]+	412.00741	187.1
[M+H-H2O]+	356.04151	178.8
[M+HCOO]-	418.04245	198.6
[M+CH3COO]-	432.05810	211.1
[M+Na-2H]-	394.01892	186.0
[M]+	373.04370	188.7
[M]-	373.04480	188.7

Literature stripe

literature stripe

Patent stripe

patents stripe