PubChemLite - 1,3,4-oxadiazole, 5-(3-chloro-5-phenoxybenzo[b]thien-2-yl)-2,3-dihydro-3-[(3-phenoxyphenyl)acetyl]- (C30H21ClN2O4S)

Structural Information

Molecular Formula

SMILES

C1N(N=C(O1)C2=C(C3=C(S2)C=CC(=C3)OC4=CC=CC=C4)Cl)C(=O)CC5=CC(=CC=C5)OC6=CC=CC=C6

InChI

InChI=1S/C30H21ClN2O4S/c31-28-25-18-24(37-22-11-5-2-6-12-22)14-15-26(25)38-29(28)30-32-33(19-35-30)27(34)17-20-8-7-13-23(16-20)36-21-9-3-1-4-10-21/h1-16,18H,17,19H2

InChIKey

DDCLOUAYYLOHGM-UHFFFAOYSA-N

Compound name

1-[5-(3-chloro-5-phenoxy-1-benzothiophen-2-yl)-2H-1,3,4-oxadiazol-3-yl]-2-(3-phenoxyphenyl)ethanone

Related CIDs

2D Structure

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]+	541.09834	228.4
[M+Na]+	563.08028	238.0
[M-H]-	539.08378	244.2
[M+NH4]+	558.12488	234.8
[M+K]+	579.05422	232.1
[M+H-H2O]+	523.08832	218.5
[M+HCOO]-	585.08926	239.6
[M+CH3COO]-	599.10491	237.0
[M+Na-2H]-	561.06573	224.9
[M]+	540.09051	237.6
[M]-	540.09161	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.09834

228.4

[M+Na]+

563.08028

238.0

[M-H]-

539.08378

244.2

[M+NH4]+

558.12488

234.8

[M+K]+

579.05422

232.1

[M+H-H2O]+

523.08832

218.5

[M+HCOO]-

585.08926

239.6

[M+CH3COO]-

599.10491

237.0

[M+Na-2H]-

561.06573

224.9

[M]+

540.09051

237.6

[M]-

540.09161

237.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,3,4-oxadiazole, 5-(3-chloro-5-phenoxybenzo[b]thien-2-yl)-2,3-dihydro-3-[(3-phenoxyphenyl)acetyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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