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

1
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

patents stripe