CID 587481

6-amino-1-phenalenone

Structural Information

Molecular Formula
C13H9NO
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=O)C=C3)N
InChI
InChI=1S/C13H9NO/c14-11-6-4-8-5-7-12(15)10-3-1-2-9(11)13(8)10/h1-7H,14H2
InChIKey
LNWQVXDBQBAGHD-UHFFFAOYSA-N
Compound name
6-aminophenalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

25
Patents

195.06842 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.075696 138.8
[M+Na]+ 218.057638 148.5
[M-H]- 194.061144 143.7
[M+NH4]+ 213.102243 160.4
[M+K]+ 234.031578 144.0
[M+H-H2O]+ 178.065680 132.6
[M+HCOO]- 240.066621 161.2
[M+CH3COO]- 254.082271 152.6
[M+Na-2H]- 216.043086 148.0
[M]+ 195.06787142 138.3
[M]- 195.06896858 138.3
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