CID 73120

Bromochlorophenol blue

Structural Information

Molecular Formula
C19H10Br2Cl2O5S
SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Cl)C4=CC(=C(C(=C4)Br)O)Cl
InChI
InChI=1S/C19H10Br2Cl2O5S/c20-12-5-9(7-14(22)17(12)24)19(10-6-13(21)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
InChIKey
MDGFKZKMIQQRPU-UHFFFAOYSA-N
Compound name
2-bromo-4-[3-(3-bromo-5-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-chlorophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

782
Patents

577.79926 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.80654 179.1
[M+Na]+ 600.78848 194.0
[M-H]- 576.79198 191.1
[M+NH4]+ 595.83308 195.0
[M+K]+ 616.76242 178.8
[M+H-H2O]+ 560.79652 190.2
[M+HCOO]- 622.79746 181.7
[M+CH3COO]- 636.81311 192.0
[M+Na-2H]- 598.77393 183.8
[M]+ 577.79871 220.1
[M]- 577.79981 220.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe