CID 4053289

785-19-3

Structural Information

Molecular Formula
C15H16O2
SMILES
COC(=O)CCCC1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C15H16O2/c1-17-15(16)8-4-5-12-9-10-13-6-2-3-7-14(13)11-12/h2-3,6-7,9-11H,4-5,8H2,1H3
InChIKey
HHBCKGMAZYXROM-UHFFFAOYSA-N
Compound name
methyl 4-naphthalen-2-ylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

228.11504 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.12232 151.4
[M+Na]+ 251.10426 158.6
[M-H]- 227.10776 155.7
[M+NH4]+ 246.14886 170.6
[M+K]+ 267.07820 155.4
[M+H-H2O]+ 211.11230 144.7
[M+HCOO]- 273.11324 173.5
[M+CH3COO]- 287.12889 191.3
[M+Na-2H]- 249.08971 157.7
[M]+ 228.11449 154.0
[M]- 228.11559 154.0
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