CID 6448962

155593-00-3

Structural Information

Molecular Formula
C31H21BrN2O2
SMILES
C1=CC=C(C=C1)C2C\3=C(C(=O)N2C4=CC=CC=C4)N(C(=O)/C3=C\C5=CC=C(C=C5)Br)C6=CC=CC=C6
InChI
InChI=1S/C31H21BrN2O2/c32-23-18-16-21(17-19-23)20-26-27-28(22-10-4-1-5-11-22)33(24-12-6-2-7-13-24)31(36)29(27)34(30(26)35)25-14-8-3-9-15-25/h1-20,28H/b26-20-
InChIKey
NHYSBRYQSVIFPH-QOMWVZHYSA-N
Compound name
(3Z)-3-[(4-bromophenyl)methylidene]-1,4,5-triphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.0786 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.08588 229.0
[M+Na]+ 555.06782 239.1
[M-H]- 531.07132 245.3
[M+NH4]+ 550.11242 239.4
[M+K]+ 571.04176 225.0
[M+H-H2O]+ 515.07586 225.0
[M+HCOO]- 577.07680 245.2
[M+CH3COO]- 591.09245 238.5
[M+Na-2H]- 553.05327 224.4
[M]+ 532.07805 245.5
[M]- 532.07915 245.5
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.