CID 1000246

Methyl 2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4h-cyclopenta[b]thiophene-3-carboxylate

Structural Information

Molecular Formula

C₂₀H₂₃NO₃S

SMILES

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

InChI

InChI=1S/C20H23NO3S/c1-20(2,3)13-10-8-12(9-11-13)17(22)21-18-16(19(23)24-4)14-6-5-7-15(14)25-18/h8-11H,5-7H2,1-4H3,(H,21,22)

InChIKey

WZMFQGOOHMUOTQ-UHFFFAOYSA-N

Compound name

methyl 2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 357.13986 Da
Monoisotopic Mass: 5.5
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]+	358.147136	189.1
[M+Na]+	380.129078	195.6
[M-H]-	356.132584	197.2
[M+NH4]+	375.173683	207.2
[M+K]+	396.103018	192.2
[M+H-H2O]+	340.137120	183.9
[M+HCOO]-	402.138061	204.8
[M+CH3COO]-	416.153711	214.4
[M+Na-2H]-	378.114526	186.4
[M]+	357.13931142	193.5
[M]-	357.14040858	193.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.