CID 76972650

Sodium bromophenol blue

Structural Information

Molecular Formula
C19H10Br4O5S
SMILES
C1=CC=C(C(=C1)C(=C2C(=CC(=O)C=C2Br)Br)C3=C(C=C(C=C3Br)O)Br)S(=O)(=O)O
InChI
InChI=1S/C19H10Br4O5S/c20-12-5-9(24)6-13(21)18(12)17(19-14(22)7-10(25)8-15(19)23)11-3-1-2-4-16(11)29(26,27)28/h1-8,24H,(H,26,27,28)
InChIKey
DRIBPTYOUMTMTL-UHFFFAOYSA-N
Compound name
2-[(2,6-dibromo-4-hydroxyphenyl)-(2,6-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

665.69824 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.70552 165.8
[M+Na]+ 688.68746 160.8
[M+NH4]+ 683.73206 166.4
[M+K]+ 704.66140 167.0
[M-H]- 664.69096 167.7
[M+Na-2H]- 686.67291 167.0
[M]+ 665.69769 166.1
[M]- 665.69879 166.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.