CID 348540

9,10-phenanthrenediol, monobenzoate

Structural Information

Molecular Formula
C21H14O3
SMILES
C1=CC=C(C=C1)C(=O)OC2=C(C3=CC=CC=C3C4=CC=CC=C42)O
InChI
InChI=1S/C21H14O3/c22-19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(19)24-21(23)14-8-2-1-3-9-14/h1-13,22H
InChIKey
FXVNMUNYTZMPQM-UHFFFAOYSA-N
Compound name
(10-hydroxyphenanthren-9-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0943 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10158 171.5
[M+Na]+ 337.08352 180.6
[M-H]- 313.08702 179.1
[M+NH4]+ 332.12812 186.9
[M+K]+ 353.05746 174.8
[M+H-H2O]+ 297.09156 162.6
[M+HCOO]- 359.09250 192.3
[M+CH3COO]- 373.10815 183.1
[M+Na-2H]- 335.06897 179.0
[M]+ 314.09375 173.6
[M]- 314.09485 173.6
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.