CID 8272

Bromophenol blue

Structural Information

Molecular Formula
C19H10Br4O5S
SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br
InChI
InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
InChIKey
UDSAIICHUKSCKT-UHFFFAOYSA-N
Compound name
2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

277
References

94986
Patents

665.69824 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.70552 167.6
[M+Na]+ 688.68746 173.3
[M-H]- 664.69096 173.7
[M+NH4]+ 683.73206 176.3
[M+K]+ 704.66140 163.1
[M+H-H2O]+ 648.69550 186.8
[M+HCOO]- 710.69644 170.4
[M+CH3COO]- 724.71209 174.3
[M+Na-2H]- 686.67291 169.1
[M]+ 665.69769 208.3
[M]- 665.69879 208.3
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