PubChemLite - Rose-bengal (C20H4Cl4I4O5)

Structural Information

Molecular Formula

SMILES

C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)O)I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O

InChI

InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)

InChIKey

VDNLFJGJEQUWRB-UHFFFAOYSA-N

Compound name

2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic 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]+	972.50648	228.8
[M+Na]+	994.48842	220.8
[M+NH4]+	989.53302	223.6
[M+K]+	1010.4624	222.3
[M-H]-	970.49192	219.3
[M+Na-2H]-	992.47387	214.1
[M]+	971.49865	223.7
[M]-	971.49975	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

972.50648

228.8

[M+Na]+

994.48842

220.8

[M+NH4]+

989.53302

223.6

[M+K]+

1010.4624

222.3

[M-H]-

970.49192

219.3

[M+Na-2H]-

992.47387

214.1

[M]+

971.49865

223.7

[M]-

971.49975

223.7

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

Rose-bengal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe