PubChemLite - Nsc643906 (C34H26O4S4)

Structural Information

Molecular Formula

SMILES

C1CSC2(S1)C3=CC=CC=C3C4=C2C=C(C=C4)C(=O)OCCOC(=O)C5=CC6=C(C=C5)C7=CC=CC=C7C68SCCS8

InChI

InChI=1S/C34H26O4S4/c35-31(21-9-11-25-23-5-1-3-7-27(23)33(29(25)19-21)39-15-16-40-33)37-13-14-38-32(36)22-10-12-26-24-6-2-4-8-28(24)34(30(26)20-22)41-17-18-42-34/h1-12,19-20H,13-18H2

InChIKey

MNWHMPMWJCFHCK-UHFFFAOYSA-N

Compound name

2-(spiro[1,3-dithiolane-2,9'-fluorene]-2'-carbonyloxy)ethyl spiro[1,3-dithiolane-2,9'-fluorene]-2'-carboxylate

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]+	627.07868	243.5
[M+Na]+	649.06062	253.3
[M-H]-	625.06412	254.1
[M+NH4]+	644.10522	261.0
[M+K]+	665.03456	248.6
[M+H-H2O]+	609.06866	245.2
[M+HCOO]-	671.06960	242.8
[M+CH3COO]-	685.08525	249.6
[M+Na-2H]-	647.04607	245.9
[M]+	626.07085	250.8
[M]-	626.07195	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.07868

243.5

[M+Na]+

649.06062

253.3

[M-H]-

625.06412

254.1

[M+NH4]+

644.10522

261.0

[M+K]+

665.03456

248.6

[M+H-H2O]+

609.06866

245.2

[M+HCOO]-

671.06960

242.8

[M+CH3COO]-

685.08525

249.6

[M+Na-2H]-

647.04607

245.9

[M]+

626.07085

250.8

[M]-

626.07195

250.8

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

Nsc643906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe