PubChemLite - 63555-33-9 (C22H8Br4Cl4O6)

Structural Information

Molecular Formula

SMILES

C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1Br)O)Br)Br)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)OCCO

InChI

InChI=1S/C22H8Br4Cl4O6/c23-7-3-5-9(10-11(22(34)35-2-1-31)15(28)17(30)16(29)14(10)27)6-4-8(24)19(33)13(26)21(6)36-20(5)12(25)18(7)32/h3-4,31-32H,1-2H2

InChIKey

KUHVZDQKIDOSRJ-UHFFFAOYSA-N

Compound name

2-hydroxyethyl 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate

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]+	824.58818	190.5
[M+Na]+	846.57012	196.4
[M-H]-	822.57362	194.2
[M+NH4]+	841.61472	195.5
[M+K]+	862.54406	185.9
[M+H-H2O]+	806.57816	206.0
[M+HCOO]-	868.57910	185.9
[M+CH3COO]-	882.59475	194.4
[M+Na-2H]-	844.55557	188.0
[M]+	823.58035	227.6
[M]-	823.58145	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

824.58818

190.5

[M+Na]+

846.57012

196.4

[M-H]-

822.57362

194.2

[M+NH4]+

841.61472

195.5

[M+K]+

862.54406

185.9

[M+H-H2O]+

806.57816

206.0

[M+HCOO]-

868.57910

185.9

[M+CH3COO]-

882.59475

194.4

[M+Na-2H]-

844.55557

188.0

[M]+

823.58035

227.6

[M]-

823.58145

227.6

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

63555-33-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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