CID 133483

80480-15-5

Structural Information

Molecular Formula
C18H11BrO
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C(=O)CBr
InChI
InChI=1S/C18H11BrO/c19-10-16(20)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1-9H,10H2
InChIKey
KAEDEGFCOPIKKM-UHFFFAOYSA-N
Compound name
2-bromo-1-pyren-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

105
Patents

321.99933 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.00661 168.6
[M+Na]+ 344.98855 180.5
[M-H]- 320.99205 176.1
[M+NH4]+ 340.03315 189.7
[M+K]+ 360.96249 168.2
[M+H-H2O]+ 304.99659 167.5
[M+HCOO]- 366.99753 186.1
[M+CH3COO]- 381.01318 182.2
[M+Na-2H]- 342.97400 178.4
[M]+ 321.99878 190.3
[M]- 321.99988 190.3
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