CID 92873

Tetrabromophenolphthalein ethyl ester

Structural Information

Molecular Formula
C22H14Br4O4
SMILES
CCOC(=O)C1=CC=CC=C1C(=C2C=C(C(=O)C(=C2)Br)Br)C3=CC(=C(C(=C3)Br)O)Br
InChI
InChI=1S/C22H14Br4O4/c1-2-30-22(29)14-6-4-3-5-13(14)19(11-7-15(23)20(27)16(24)8-11)12-9-17(25)21(28)18(26)10-12/h3-10,27H,2H2,1H3
InChIKey
SQFXATUXPUCFFO-UHFFFAOYSA-N
Compound name
ethyl 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

315
Patents

657.7626 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.76988 181.3
[M+Na]+ 680.75182 184.8
[M-H]- 656.75532 186.2
[M+NH4]+ 675.79642 187.6
[M+K]+ 696.72576 173.1
[M+H-H2O]+ 640.75986 198.2
[M+HCOO]- 702.76080 184.5
[M+CH3COO]- 716.77645 248.3
[M+Na-2H]- 678.73727 179.3
[M]+ 657.76205 219.3
[M]- 657.76315 219.3
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