PubChemLite - Nsc694700 (C20H14O4S2)

Structural Information

Molecular Formula

SMILES

C1C2=C3C4=C(CS(=O)(=O)CC5=C4C6=C(C=CC(=C36)CS1(=O)=O)C=C5)C=C2

InChI

InChI=1S/C20H14O4S2/c21-25(22)7-12-3-1-11-2-4-13-8-26(23,24)10-15-6-5-14(9-25)19-17(12)16(11)18(13)20(15)19/h1-6H,7-10H2

InChIKey

DDRZJALXEVUSMM-UHFFFAOYSA-N

Compound name

6lambda6,13lambda6-dithiahexacyclo[13.5.2.04,19.08,18.011,17.016,20]docosa-1(20),2,4(19),8(18),9,11(17),15,21-octaene 6,6,13,13-tetraoxide

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]+	383.04064	205.8
[M+Na]+	405.02258	216.6
[M-H]-	381.02608	212.8
[M+NH4]+	400.06718	225.3
[M+K]+	420.99652	211.3
[M+H-H2O]+	365.03062	205.2
[M+HCOO]-	427.03156	211.2
[M+CH3COO]-	441.04721	213.6
[M+Na-2H]-	403.00803	210.5
[M]+	382.03281	210.3
[M]-	382.03391	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.04064

205.8

[M+Na]+

405.02258

216.6

[M-H]-

381.02608

212.8

[M+NH4]+

400.06718

225.3

[M+K]+

420.99652

211.3

[M+H-H2O]+

365.03062

205.2

[M+HCOO]-

427.03156

211.2

[M+CH3COO]-

441.04721

213.6

[M+Na-2H]-

403.00803

210.5

[M]+

382.03281

210.3

[M]-

382.03391

210.3

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

Nsc694700

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe