CID 2789127

76981-84-5

Structural Information

Molecular Formula

C₁₉H₂₀ClNO₃S

SMILES

CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H20ClNO3S/c1-3-24-19(23)16-14-9-4-11(2)10-15(14)25-18(16)21-17(22)12-5-7-13(20)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,22)

InChIKey

UYBHLDGVNHSDDC-UHFFFAOYSA-N

Compound name

ethyl 2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 377.08524 Da
Monoisotopic Mass: 5.8
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]+	378.092516	188.0
[M+Na]+	400.074458	195.1
[M-H]-	376.077964	195.5
[M+NH4]+	395.119063	204.2
[M+K]+	416.048398	189.5
[M+H-H2O]+	360.082500	182.3
[M+HCOO]-	422.083441	198.8
[M+CH3COO]-	436.099091	216.9
[M+Na-2H]-	398.059906	185.2
[M]+	377.08469142	192.8
[M]-	377.08578858	192.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.