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

literature stripe

Patent stripe

patents stripe