CID 76047

Bromophenol red

Structural Information

Molecular Formula
C19H12Br2O5S
SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Br)C4=CC(=C(C=C4)O)Br
InChI
InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H
InChIKey
OYCLSQDXZMROJK-UHFFFAOYSA-N
Compound name
2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

826
Patents

509.87723 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.88451 173.7
[M+Na]+ 532.86645 186.0
[M-H]- 508.86995 185.4
[M+NH4]+ 527.91105 190.0
[M+K]+ 548.84039 172.6
[M+H-H2O]+ 492.87449 183.5
[M+HCOO]- 554.87543 183.7
[M+CH3COO]- 568.89108 186.7
[M+Na-2H]- 530.85190 179.5
[M]+ 509.87668 212.1
[M]- 509.87778 212.1
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