CID 17546661

3-(3-methyl-1-benzofuran-2-amido)-5-phenylthiophene-2-carboxylic acid

Structural Information

Molecular Formula

C₂₁H₁₅NO₄S

SMILES

CC1=C(OC2=CC=CC=C12)C(=O)NC3=C(SC(=C3)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C21H15NO4S/c1-12-14-9-5-6-10-16(14)26-18(12)20(23)22-15-11-17(27-19(15)21(24)25)13-7-3-2-4-8-13/h2-11H,1H3,(H,22,23)(H,24,25)

InChIKey

YUZDTYDCJZJRDO-UHFFFAOYSA-N

Compound name

3-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-phenylthiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 377.07217 Da
Monoisotopic Mass: 5.6
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]+	378.079446	188.6
[M+Na]+	400.061388	198.0
[M-H]-	376.064894	200.7
[M+NH4]+	395.105993	203.6
[M+K]+	416.035328	194.1
[M+H-H2O]+	360.069430	182.9
[M+HCOO]-	422.070371	207.9
[M+CH3COO]-	436.086021	200.4
[M+Na-2H]-	398.046836	187.9
[M]+	377.07162142	195.0
[M]-	377.07271858	195.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.