PubChemLite - Einecs 262-578-2 (C19H6Br4Cl4O5S)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1Cl)O)Cl)C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC(=C(C(=C4)Cl)O)Cl

InChI

InChI=1S/C19H6Br4Cl4O5S/c20-12-11-18(15(23)14(22)13(12)21)33(30,31)32-19(11,5-1-7(24)16(28)8(25)2-5)6-3-9(26)17(29)10(27)4-6/h1-4,28-29H

InChIKey

MJVQTNLSJHMBJI-UHFFFAOYSA-N

Compound name

2,6-dichloro-4-[4,5,6,7-tetrabromo-3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol

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]+	802.54964	181.2
[M+Na]+	824.53158	189.1
[M-H]-	800.53508	186.6
[M+NH4]+	819.57618	188.8
[M+K]+	840.50552	177.8
[M+H-H2O]+	784.53962	199.1
[M+HCOO]-	846.54056	176.8
[M+CH3COO]-	860.55621	186.6
[M+Na-2H]-	822.51703	180.4
[M]+	801.54181	219.2
[M]-	801.54291	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

802.54964

181.2

[M+Na]+

824.53158

189.1

[M-H]-

800.53508

186.6

[M+NH4]+

819.57618

188.8

[M+K]+

840.50552

177.8

[M+H-H2O]+

784.53962

199.1

[M+HCOO]-

846.54056

176.8

[M+CH3COO]-

860.55621

186.6

[M+Na-2H]-

822.51703

180.4

[M]+

801.54181

219.2

[M]-

801.54291

219.2

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

Einecs 262-578-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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