Nsc270722 (C20H8Cl12O3S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1S(=O)(=O)O)C3C(C4C2C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6(C(=C(C3(C6(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C20H8Cl12O3S/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)5-2-1-4(36(33,34)35)3-6(5)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-3,7-10H,(H,33,34,35)

InChIKey

VOMSORYMYIPQON-UHFFFAOYSA-N

Compound name

1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid

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]+	748.652876	252.0
[M+Na]+	770.634818	252.7
[M-H]-	746.638324	240.5
[M+NH4]+	765.679423	256.9
[M+K]+	786.608758	256.3
[M+H-H2O]+	730.642860	249.6
[M+HCOO]-	792.643801	223.4
[M+CH3COO]-	806.659451	244.4
[M+Na-2H]-	768.620266	237.6
[M]+	747.64505142	236.0
[M]-	747.64614858	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.652876

252.0

[M+Na]+

770.634818

252.7

[M-H]-

746.638324

240.5

[M+NH4]+

765.679423

256.9

[M+K]+

786.608758

256.3

[M+H-H2O]+

730.642860

249.6

[M+HCOO]-

792.643801

223.4

[M+CH3COO]-

806.659451

244.4

[M+Na-2H]-

768.620266

237.6

[M]+

747.64505142

236.0

[M]-

747.64614858

236.0

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

Nsc270722

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe