CID 112888

Phenol, 4,4'-(2,2-dioxido-3h-1,2-benzoxathiol-3-ylidene)bis(2,6-dibromo-, monosodium salt

Structural Information

Molecular Formula
C19H10Br4O5S
SMILES
C1=CC=C(C(=C1)C(=C2C=C(C(=O)C(=C2)Br)Br)C3=CC(=C(C(=C3)Br)O)Br)S(=O)(=O)O
InChI
InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28/h1-8,24H,(H,26,27,28)
InChIKey
FKNLPHIFYDXHIC-UHFFFAOYSA-N
Compound name
2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

665.69824 Da
Monoisotopic Mass

6.2
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

literature stripe

Patent stripe

patents stripe