CID 44144664

8,16-pyranthrenedione, bromo-2,10-dichloro-

Structural Information

Molecular Formula
C30H11BrCl2O2
SMILES
C1=CC2=C(C=C1Cl)C(=O)C3=C4C2=CC5=C6C4=C(C=C3)C=C7C6=C(C=C5)C(=O)C8=C7C=CC(=C8Br)Cl
InChI
InChI=1S/C30H11BrCl2O2/c31-28-22(33)8-7-16-20-10-13-1-4-17-25-19(15-6-3-14(32)11-21(15)29(17)34)9-12-2-5-18(30(35)27(16)28)26(20)24(12)23(13)25/h1-11H
InChIKey
NTTJLYJWEBFZSI-UHFFFAOYSA-N
Compound name
1-bromo-2,10-dichloropyranthrene-8,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.93195 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.93923 224.2
[M+Na]+ 574.92117 239.5
[M-H]- 550.92467 232.9
[M+NH4]+ 569.96577 240.3
[M+K]+ 590.89511 227.3
[M+H-H2O]+ 534.92921 218.1
[M+HCOO]- 596.93015 227.9
[M+CH3COO]- 610.94580 233.6
[M+Na-2H]- 572.90662 231.5
[M]+ 551.93140 252.3
[M]- 551.93250 252.3
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.