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

literature stripe

Patent stripe

patents stripe