CID 82494

2-naphthyl caprylate

Structural Information

Molecular Formula
C18H22O2
SMILES
CCCCCCCC(=O)OC1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C18H22O2/c1-2-3-4-5-6-11-18(19)20-17-13-12-15-9-7-8-10-16(15)14-17/h7-10,12-14H,2-6,11H2,1H3
InChIKey
CXVZBUOSDMLXNK-UHFFFAOYSA-N
Compound name
naphthalen-2-yl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

202
Patents

270.162 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.169276 165.7
[M+Na]+ 293.151218 171.5
[M-H]- 269.154724 169.3
[M+NH4]+ 288.195823 183.1
[M+K]+ 309.125158 167.6
[M+H-H2O]+ 253.159260 158.3
[M+HCOO]- 315.160201 186.7
[M+CH3COO]- 329.175851 200.3
[M+Na-2H]- 291.136666 170.2
[M]+ 270.16145142 169.3
[M]- 270.16254858 169.3
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