CID 78084

4378-61-4

Structural Information

Molecular Formula
C22H8Br2O2
SMILES
C1=CC2=C(C=C3C4=C2C(=C1)C(=O)C5=CC(=C6C=CC=C(C6=C54)C3=O)Br)Br
InChI
InChI=1S/C22H8Br2O2/c23-15-7-14-19-17-9(15)3-1-5-11(17)21(25)13-8-16(24)10-4-2-6-12(22(14)26)18(10)20(13)19/h1-8H
InChIKey
HTENFZMEHKCNMD-UHFFFAOYSA-N
Compound name
9,18-dibromohexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2746
Patents

461.8891 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.89638 181.4
[M+Na]+ 484.87832 192.7
[M-H]- 460.88182 189.6
[M+NH4]+ 479.92292 198.9
[M+K]+ 500.85226 179.9
[M+H-H2O]+ 444.88636 186.6
[M+HCOO]- 506.88730 192.4
[M+CH3COO]- 520.90295 193.0
[M+Na-2H]- 482.86377 190.1
[M]+ 461.88855 219.3
[M]- 461.88965 219.3
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