PubChemLite - Nsc132128 (C36H28OS2)

Structural Information

Molecular Formula

SMILES

C1CSC2(S1)C3C4C(=O)C=C(C4(C2C(=C3C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8

InChI

InChI=1S/C36H28OS2/c37-29-23-28(24-13-5-1-6-14-24)35(27-19-11-4-12-20-27)32(29)33-30(25-15-7-2-8-16-25)31(26-17-9-3-10-18-26)34(35)36(33)38-21-22-39-36/h1-20,23,32-34H,21-22H2

InChIKey

WMJAPXOGDAKBGX-UHFFFAOYSA-N

Compound name

5',6',8',9'-tetraphenylspiro[1,3-dithiolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one

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]+	541.16542	232.1
[M+Na]+	563.14736	243.0
[M-H]-	539.15086	251.7
[M+NH4]+	558.19196	251.6
[M+K]+	579.12130	235.3
[M+H-H2O]+	523.15540	227.3
[M+HCOO]-	585.15634	244.2
[M+CH3COO]-	599.17199	241.5
[M+Na-2H]-	561.13281	225.0
[M]+	540.15759	236.0
[M]-	540.15869	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.16542

232.1

[M+Na]+

563.14736

243.0

[M-H]-

539.15086

251.7

[M+NH4]+

558.19196

251.6

[M+K]+

579.12130

235.3

[M+H-H2O]+

523.15540

227.3

[M+HCOO]-

585.15634

244.2

[M+CH3COO]-

599.17199

241.5

[M+Na-2H]-

561.13281

225.0

[M]+

540.15759

236.0

[M]-

540.15869

236.0

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

Nsc132128

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe