CID 5314033

1,4-naphthalenedione, 5-(phenylmethoxy)-

Structural Information

Molecular Formula
C17H12O3
SMILES
C1=CC=C(C=C1)COC2=CC=CC3=C2C(=O)C=CC3=O
InChI
InChI=1S/C17H12O3/c18-14-9-10-15(19)17-13(14)7-4-8-16(17)20-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKey
ZUMQZEANHGSXGO-UHFFFAOYSA-N
Compound name
5-phenylmethoxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

264.07864 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.085916 157.0
[M+Na]+ 287.067858 165.8
[M-H]- 263.071364 164.9
[M+NH4]+ 282.112463 174.4
[M+K]+ 303.041798 161.4
[M+H-H2O]+ 247.075900 149.0
[M+HCOO]- 309.076841 179.7
[M+CH3COO]- 323.092491 197.1
[M+Na-2H]- 285.053306 163.5
[M]+ 264.07809142 158.4
[M]- 264.07918858 158.4
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