CID 219944

5346-01-0

Structural Information

Molecular Formula
C18H14O3
SMILES
CC(=O)C1=CC2=C(C=CC3=C2C=C(C=C3)OC(=O)C)C=C1
InChI
InChI=1S/C18H14O3/c1-11(19)15-6-5-13-3-4-14-7-8-16(21-12(2)20)10-18(14)17(13)9-15/h3-10H,1-2H3
InChIKey
XKSUOAMGEJABCF-UHFFFAOYSA-N
Compound name
(6-acetylphenanthren-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

278.0943 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10158 161.0
[M+Na]+ 301.08352 170.8
[M-H]- 277.08702 167.1
[M+NH4]+ 296.12812 179.3
[M+K]+ 317.05746 166.8
[M+H-H2O]+ 261.09156 153.8
[M+HCOO]- 323.09250 182.5
[M+CH3COO]- 337.10815 202.4
[M+Na-2H]- 299.06897 167.3
[M]+ 278.09375 165.6
[M]- 278.09485 165.6
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

No patent data available for this compound.