CID 69086

1-naphthyl benzoate

Structural Information

Molecular Formula
C17H12O2
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C17H12O2/c18-17(14-8-2-1-3-9-14)19-16-12-6-10-13-7-4-5-11-15(13)16/h1-12H
InChIKey
KZWCTFLBFSWYHS-UHFFFAOYSA-N
Compound name
naphthalen-1-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

222
Patents

248.08372 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.090996 154.6
[M+Na]+ 271.072938 162.2
[M-H]- 247.076444 162.1
[M+NH4]+ 266.117543 172.3
[M+K]+ 287.046878 157.9
[M+H-H2O]+ 231.080980 146.6
[M+HCOO]- 293.081921 177.3
[M+CH3COO]- 307.097571 167.2
[M+Na-2H]- 269.058386 162.2
[M]+ 248.08317142 155.1
[M]- 248.08426858 155.1
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.