CID 221518

Bromcresol purple sodium

Structural Information

Molecular Formula
C21H16Br2O5S
SMILES
CC1=CC(=CC(=C1O)Br)C(=C2C=C(C(=O)C(=C2)Br)C)C3=CC=CC=C3S(=O)(=O)O
InChI
InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)20(11)24)19(14-8-12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28/h3-10,24H,1-2H3,(H,26,27,28)
InChIKey
HJZFRHKAXRLQSG-UHFFFAOYSA-N
Compound name
2-[(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

27
Patents

537.9085 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.91578 172.2
[M+Na]+ 560.89772 167.9
[M+NH4]+ 555.94232 172.6
[M+K]+ 576.87166 174.2
[M-H]- 536.90122 173.7
[M+Na-2H]- 558.88317 174.3
[M]+ 537.90795 171.2
[M]- 537.90905 171.2
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.