CID 66498

81-98-1

Structural Information

Molecular Formula
C17H8Br2O
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=O)C4=C3C=CC(=C4)Br)Br
InChI
InChI=1S/C17H8Br2O/c18-9-4-5-10-11-6-7-15(19)12-2-1-3-13(16(11)12)17(20)14(10)8-9/h1-8H
InChIKey
XBZKJGBIPSQKAU-UHFFFAOYSA-N
Compound name
3,9-dibromobenzo[b]phenalen-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

42
Patents

385.8942 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.90148 163.6
[M+Na]+ 408.88342 174.8
[M-H]- 384.88692 171.9
[M+NH4]+ 403.92802 182.5
[M+K]+ 424.85736 160.2
[M+H-H2O]+ 368.89146 171.5
[M+HCOO]- 430.89240 176.4
[M+CH3COO]- 444.90805 176.6
[M+Na-2H]- 406.86887 171.5
[M]+ 385.89365 198.2
[M]- 385.89475 198.2
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