CID 3249510

Naphthalene-1-carboxylic acid phenyl ester

Structural Information

Molecular Formula
C17H12O2
SMILES
C1=CC=C(C=C1)OC(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C17H12O2/c18-17(19-14-9-2-1-3-10-14)16-12-6-8-13-7-4-5-11-15(13)16/h1-12H
InChIKey
IGJYWORNVRWOKZ-UHFFFAOYSA-N
Compound name
phenyl naphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
Patents

248.08372 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.09100 154.6
[M+Na]+ 271.07294 162.2
[M-H]- 247.07644 162.1
[M+NH4]+ 266.11754 172.3
[M+K]+ 287.04688 157.9
[M+H-H2O]+ 231.08098 146.6
[M+HCOO]- 293.08192 177.3
[M+CH3COO]- 307.09757 167.2
[M+Na-2H]- 269.05839 162.2
[M]+ 248.08317 155.1
[M]- 248.08427 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