CID 80060

2-acetylphenanthrene

Structural Information

Molecular Formula
C16H12O
SMILES
CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3C=C2
InChI
InChI=1S/C16H12O/c1-11(17)13-8-9-16-14(10-13)7-6-12-4-2-3-5-15(12)16/h2-10H,1H3
InChIKey
CWILMKDSVMROHT-UHFFFAOYSA-N
Compound name
1-phenanthren-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1952
Patents

220.08882 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.096096 146.0
[M+Na]+ 243.078038 156.0
[M-H]- 219.081544 152.0
[M+NH4]+ 238.122643 166.6
[M+K]+ 259.051978 151.1
[M+H-H2O]+ 203.086080 139.3
[M+HCOO]- 265.087021 168.7
[M+CH3COO]- 279.102671 159.8
[M+Na-2H]- 241.063486 155.2
[M]+ 220.08827142 148.0
[M]- 220.08936858 148.0
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