CID 475570

Schembl5226827

Structural Information

Molecular Formula
C24H15Br4NO5
SMILES
C1=CC(=CC=C1CCN2C(=O)C(=C(C2=O)C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br)O
InChI
InChI=1S/C24H15Br4NO5/c25-15-7-12(8-16(26)21(15)31)19-20(13-9-17(27)22(32)18(28)10-13)24(34)29(23(19)33)6-5-11-1-3-14(30)4-2-11/h1-4,7-10,30-32H,5-6H2
InChIKey
RKNTTXIUBNRVNB-UHFFFAOYSA-N
Compound name
3,4-bis(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

712.7684 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.77568 186.7
[M+Na]+ 735.75762 190.1
[M-H]- 711.76112 191.7
[M+NH4]+ 730.80222 191.9
[M+K]+ 751.73156 179.3
[M+H-H2O]+ 695.76566 203.4
[M+HCOO]- 757.76660 189.4
[M+CH3COO]- 771.78225 250.8
[M+Na-2H]- 733.74307 183.7
[M]+ 712.76785 224.5
[M]- 712.76895 224.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.