CID 74867

3-acetylphenanthrene

Structural Information

Molecular Formula
C16H12O
SMILES
CC(=O)C1=CC2=C(C=CC3=CC=CC=C32)C=C1
InChI
InChI=1S/C16H12O/c1-11(17)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-10H,1H3
InChIKey
JKVNPRNAHRHQDD-UHFFFAOYSA-N
Compound name
1-phenanthren-3-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2037
Patents

220.08882 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09610 146.3
[M+Na]+ 243.07804 163.9
[M+NH4]+ 238.12264 157.3
[M+K]+ 259.05198 154.4
[M-H]- 219.08154 151.4
[M+Na-2H]- 241.06349 156.0
[M]+ 220.08827 150.6
[M]- 220.08937 150.6
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