PubChemLite - Nsc270719 (C21H6Cl12O4S)

Structural Information

Molecular Formula

SMILES

C1=C2C3C(C4C(C2=CC5=C1C(=O)OS5(=O)=O)C6(C(=C(C4(C6(Cl)Cl)Cl)Cl)Cl)Cl)C7(C(=C(C3(C7(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C21H6Cl12O4S/c22-11-13(24)18(28)9-7(16(11,26)20(18,30)31)3-1-5-6(38(35,36)37-15(5)34)2-4(3)8-10(9)19(29)14(25)12(23)17(8,27)21(19,32)33/h1-2,7-10H

InChIKey

BQRVEIVYDIPWIB-UHFFFAOYSA-N

Compound name

1,4,5,6,7,19,20,21,22,22,23,23-dodecachloro-12,12-dioxo-13-oxa-12lambda6-thiaheptacyclo[17.2.1.14,7.02,18.03,8.09,17.011,15]tricosa-5,9,11(15),16,20-pentaen-14-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]+	774.63222	247.2
[M+Na]+	796.61416	248.9
[M-H]-	772.61766	237.4
[M+NH4]+	791.65876	252.9
[M+K]+	812.58810	252.4
[M+H-H2O]+	756.62220	244.8
[M+HCOO]-	818.62314	220.4
[M+CH3COO]-	832.63879	240.4
[M+Na-2H]-	794.59961	232.6
[M]+	773.62439	233.2
[M]-	773.62549	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.63222

247.2

[M+Na]+

796.61416

248.9

[M-H]-

772.61766

237.4

[M+NH4]+

791.65876

252.9

[M+K]+

812.58810

252.4

[M+H-H2O]+

756.62220

244.8

[M+HCOO]-

818.62314

220.4

[M+CH3COO]-

832.63879

240.4

[M+Na-2H]-

794.59961

232.6

[M]+

773.62439

233.2

[M]-

773.62549

233.2

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

Nsc270719

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe