CID 73989

Dibromodibenzo(b,def)chrysene-7,14-dione

Structural Information

Molecular Formula
C24H10Br2O2
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=C(C=CC(=C56)Br)Br)C2=O
InChI
InChI=1S/C24H10Br2O2/c25-17-9-10-18(26)22-21(17)14-6-8-15-19-12(5-7-16(20(14)19)24(22)28)11-3-1-2-4-13(11)23(15)27/h1-10H
InChIKey
XMDMAACDNUUUHQ-UHFFFAOYSA-N
Compound name
3,6-dibromohexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(22),2,4,6,9(23),10,12(24),13,15,17,20-undecaene-8,19-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

666
Patents

487.90475 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.91203 189.6
[M+Na]+ 510.89397 199.2
[M-H]- 486.89747 197.9
[M+NH4]+ 505.93857 205.8
[M+K]+ 526.86791 185.8
[M+H-H2O]+ 470.90201 195.0
[M+HCOO]- 532.90295 198.0
[M+CH3COO]- 546.91860 199.9
[M+Na-2H]- 508.87942 195.4
[M]+ 487.90420 223.6
[M]- 487.90530 223.6
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