PubChemLite - Nsc645386 (C40H44Cl2O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)OCCSCCCCCCCCCCSCCOC3=CC=C(C=C3)C(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C40H44Cl2O4S2/c41-35-17-9-31(10-18-35)39(43)33-13-21-37(22-14-33)45-25-29-47-27-7-5-3-1-2-4-6-8-28-48-30-26-46-38-23-15-34(16-24-38)40(44)32-11-19-36(42)20-12-32/h9-24H,1-8,25-30H2

InChIKey

QWOFFZNZBNSDPE-UHFFFAOYSA-N

Compound name

[4-[2-[10-[2-[4-(4-chlorobenzoyl)phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]-(4-chlorophenyl)methanone

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]+	723.21308	266.1
[M+Na]+	745.19502	267.3
[M-H]-	721.19852	274.6
[M+NH4]+	740.23962	265.4
[M+K]+	761.16896	256.9
[M+H-H2O]+	705.20306	255.0
[M+HCOO]-	767.20400	264.6
[M+CH3COO]-	781.21965	273.0
[M+Na-2H]-	743.18047	258.9
[M]+	722.20525	279.2
[M]-	722.20635	279.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.21308

266.1

[M+Na]+

745.19502

267.3

[M-H]-

721.19852

274.6

[M+NH4]+

740.23962

265.4

[M+K]+

761.16896

256.9

[M+H-H2O]+

705.20306

255.0

[M+HCOO]-

767.20400

264.6

[M+CH3COO]-

781.21965

273.0

[M+Na-2H]-

743.18047

258.9

[M]+

722.20525

279.2

[M]-

722.20635

279.2

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

Nsc645386

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe