CID 978655

Methyl 2-{[(4-chloro-3-methylphenoxy)acetyl]amino}-5,6-dihydro-4h-cyclopenta[b]thiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₈H₁₈ClNO₄S

SMILES

CC1=C(C=CC(=C1)OCC(=O)NC2=C(C3=C(S2)CCC3)C(=O)OC)Cl

InChI

InChI=1S/C18H18ClNO4S/c1-10-8-11(6-7-13(10)19)24-9-15(21)20-17-16(18(22)23-2)12-4-3-5-14(12)25-17/h6-8H,3-5,9H2,1-2H3,(H,20,21)

InChIKey

QITXDVUNXUWCMJ-UHFFFAOYSA-N

Compound name

methyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 379.0645 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]+	380.071776	190.1
[M+Na]+	402.053718	198.4
[M-H]-	378.057224	198.6
[M+NH4]+	397.098323	208.2
[M+K]+	418.027658	193.8
[M+H-H2O]+	362.061760	185.4
[M+HCOO]-	424.062701	203.7
[M+CH3COO]-	438.078351	215.7
[M+Na-2H]-	400.039166	186.4
[M]+	379.06395142	198.3
[M]-	379.06504858	198.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.