CID 211198

2-propylvaleric acid 2-naphthyl ester

Structural Information

Molecular Formula
C18H22O2
SMILES
CCCC(CCC)C(=O)OC1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C18H22O2/c1-3-7-15(8-4-2)18(19)20-17-12-11-14-9-5-6-10-16(14)13-17/h5-6,9-13,15H,3-4,7-8H2,1-2H3
InChIKey
PXPNERUCNUNRQX-UHFFFAOYSA-N
Compound name
naphthalen-2-yl 2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.162 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16928 165.9
[M+Na]+ 293.15122 171.4
[M-H]- 269.15472 169.5
[M+NH4]+ 288.19582 183.2
[M+K]+ 309.12516 168.0
[M+H-H2O]+ 253.15926 158.7
[M+HCOO]- 315.16020 185.9
[M+CH3COO]- 329.17585 201.2
[M+Na-2H]- 291.13667 169.2
[M]+ 270.16145 168.9
[M]- 270.16255 168.9
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.