CID 5288329

4-chloro-3',3''-dibromophenol-1,8-naphthalein

Structural Information

Molecular Formula
C24H13Br2ClO4
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(OC3=O)(C4=CC(=C(C=C4)O)Br)C5=CC(=C(C=C5)O)Br)Cl
InChI
InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
InChIKey
GFGZCXHXQCQRFP-UHFFFAOYSA-N
Compound name
4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

557.8869 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.89418 202.9
[M+Na]+ 580.87612 213.3
[M-H]- 556.87962 213.5
[M+NH4]+ 575.92072 215.2
[M+K]+ 596.85006 199.6
[M+H-H2O]+ 540.88416 209.4
[M+HCOO]- 602.88510 208.2
[M+CH3COO]- 616.90075 212.9
[M+Na-2H]- 578.86157 206.5
[M]+ 557.88635 239.4
[M]- 557.88745 239.4
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

No patent data available for this compound.