PubChemLite - 1,3,4-oxadiazole, 5-(3-chloro-5-phenoxybenzo[b]thien-2-yl)-2,3-dihydro-3-[[4-(methylthio)phenyl]acetyl]- (C25H19ClN2O3S2)

Structural Information

Molecular Formula

SMILES

CSC1=CC=C(C=C1)CC(=O)N2COC(=N2)C3=C(C4=C(S3)C=CC(=C4)OC5=CC=CC=C5)Cl

InChI

InChI=1S/C25H19ClN2O3S2/c1-32-19-10-7-16(8-11-19)13-22(29)28-15-30-25(27-28)24-23(26)20-14-18(9-12-21(20)33-24)31-17-5-3-2-4-6-17/h2-12,14H,13,15H2,1H3

InChIKey

RAYJIWLDRJTDJN-UHFFFAOYSA-N

Compound name

1-[5-(3-chloro-5-phenoxy-1-benzothiophen-2-yl)-2H-1,3,4-oxadiazol-3-yl]-2-(4-methylsulfanylphenyl)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]+	495.05983	215.2
[M+Na]+	517.04177	227.2
[M-H]-	493.04527	228.5
[M+NH4]+	512.08637	225.4
[M+K]+	533.01571	220.7
[M+H-H2O]+	477.04981	208.7
[M+HCOO]-	539.05075	222.7
[M+CH3COO]-	553.06640	225.0
[M+Na-2H]-	515.02722	211.4
[M]+	494.05200	225.7
[M]-	494.05310	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.05983

215.2

[M+Na]+

517.04177

227.2

[M-H]-

493.04527

228.5

[M+NH4]+

512.08637

225.4

[M+K]+

533.01571

220.7

[M+H-H2O]+

477.04981

208.7

[M+HCOO]-

539.05075

222.7

[M+CH3COO]-

553.06640

225.0

[M+Na-2H]-

515.02722

211.4

[M]+

494.05200

225.7

[M]-

494.05310

225.7

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-[[4-(methylthio)phenyl]acetyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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