CID 8273

Bromocresol purple

Structural Information

Molecular Formula
C21H16Br2O5S
SMILES
CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br
InChI
InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3
InChIKey
ABIUHPWEYMSGSR-UHFFFAOYSA-N
Compound name
2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-methylphenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

161
References

7655
Patents

537.9085 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.91578 185.6
[M+Na]+ 560.89772 181.7
[M+NH4]+ 555.94232 188.3
[M+K]+ 576.87166 185.7
[M-H]- 536.90122 188.5
[M+Na-2H]- 558.88317 188.0
[M]+ 537.90795 185.4
[M]- 537.90905 185.4
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