CID 391238

Nsc690135

Structural Information

Molecular Formula

C₁₇H₁₇NO₃S

SMILES

CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C17H17NO3S/c1-2-21-17(20)14-12-9-6-10-13(12)22-16(14)18-15(19)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,18,19)

InChIKey

RCCZAXFZIZYXOQ-UHFFFAOYSA-N

Compound name

ethyl 2-benzamido-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 315.09293 Da
Monoisotopic Mass: 4.2
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]+	316.10021	175.4
[M+Na]+	338.08215	182.1
[M-H]-	314.08565	183.4
[M+NH4]+	333.12675	194.7
[M+K]+	354.05609	178.6
[M+H-H2O]+	298.09019	169.6
[M+HCOO]-	360.09113	193.8
[M+CH3COO]-	374.10678	204.7
[M+Na-2H]-	336.06760	173.5
[M]+	315.09238	178.9
[M]-	315.09348	178.9

Literature stripe

literature stripe

Patent stripe

patents stripe