CID 122829

Tetrabromosulfonephthalein

Structural Information

Molecular Formula
C19H10Br4O5S
SMILES
C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O
InChI
InChI=1S/C19H10Br4O5S/c20-15-14(19(29(26,27)28)18(23)17(22)16(15)21)13(9-1-5-11(24)6-2-9)10-3-7-12(25)8-4-10/h1-8,24H,(H,26,27,28)
InChIKey
FUQZKEYZOQPRRU-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrabromo-6-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

665.69824 Da
Monoisotopic Mass

5.7
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

literature stripe

Patent stripe

patents stripe