CID 6696

3-bromobenzanthrone

Structural Information

Molecular Formula
C17H9BrO
SMILES
C1=CC=C2C(=C1)C3=C4C(=C(C=C3)Br)C=CC=C4C2=O
InChI
InChI=1S/C17H9BrO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9H
InChIKey
WVECFEIAZAKUNF-UHFFFAOYSA-N
Compound name
3-bromobenzo[b]phenalen-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

59
Patents

307.98367 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.99095 163.1
[M+Na]+ 330.97289 175.8
[M-H]- 306.97639 171.5
[M+NH4]+ 326.01749 184.8
[M+K]+ 346.94683 163.4
[M+H-H2O]+ 290.98093 162.3
[M+HCOO]- 352.98187 180.7
[M+CH3COO]- 366.99752 177.3
[M+Na-2H]- 328.95834 172.7
[M]+ 307.98312 182.5
[M]- 307.98422 182.5
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