CID 6451

Bromocresol green

Structural Information

Molecular Formula
C21H14Br4O5S
SMILES
CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br
InChI
InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
InChIKey
FRPHFZCDPYBUAU-UHFFFAOYSA-N
Compound name
2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

266
References

18211
Patents

693.72955 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.73683 178.3
[M+Na]+ 716.71877 173.2
[M+NH4]+ 711.76337 179.2
[M+K]+ 732.69271 178.6
[M-H]- 692.72227 180.4
[M+Na-2H]- 714.70422 178.7
[M]+ 693.72900 178.8
[M]- 693.73010 178.8
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