CID 3051133

Phenanthrene-9-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C21H23NO2
SMILES
CCN(CC)CCOC(=O)C1=CC2=CC=CC=C2C3=CC=CC=C31
InChI
InChI=1S/C21H23NO2/c1-3-22(4-2)13-14-24-21(23)20-15-16-9-5-6-10-17(16)18-11-7-8-12-19(18)20/h5-12,15H,3-4,13-14H2,1-2H3
InChIKey
HSYGAYAPLMSMIS-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl phenanthrene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

321.17288 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18016 177.7
[M+Na]+ 344.16210 184.4
[M-H]- 320.16560 183.9
[M+NH4]+ 339.20670 194.2
[M+K]+ 360.13604 180.4
[M+H-H2O]+ 304.17014 168.9
[M+HCOO]- 366.17108 200.1
[M+CH3COO]- 380.18673 216.1
[M+Na-2H]- 342.14755 183.5
[M]+ 321.17233 183.1
[M]- 321.17343 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.