CID 438085

Bromophenol red sodium salt

Structural Information

Molecular Formula
C19H12Br2O5S
SMILES
C1=CC=C(C(=C1)C(=C2C=CC(=O)C(=C2)Br)C3=CC(=C(C=C3)O)Br)S(=O)(=O)O
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/h1-10,22H,(H,24,25,26)
InChIKey
CEXGBCMYGDPODC-UHFFFAOYSA-N
Compound name
2-[(3-bromo-4-hydroxyphenyl)-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

509.87723 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.88451 174.1
[M+Na]+ 532.86645 183.2
[M-H]- 508.86995 183.4
[M+NH4]+ 527.91105 185.3
[M+K]+ 548.84039 167.1
[M+H-H2O]+ 492.87449 181.4
[M+HCOO]- 554.87543 182.0
[M+CH3COO]- 568.89108 226.3
[M+Na-2H]- 530.85190 177.0
[M]+ 509.87668 208.1
[M]- 509.87778 208.1
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.