CID 68730

Bunaprolast

Structural Information

Molecular Formula
C17H20O3
SMILES
CCCCC1=C(C2=CC=CC=C2C(=C1)OC)OC(=O)C
InChI
InChI=1S/C17H20O3/c1-4-5-8-13-11-16(19-3)14-9-6-7-10-15(14)17(13)20-12(2)18/h6-7,9-11H,4-5,8H2,1-3H3
InChIKey
XKKGMVDIONCFKP-UHFFFAOYSA-N
Compound name
(2-butyl-4-methoxynaphthalen-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

862
Patents

272.14124 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.14852 163.1
[M+Na]+ 295.13046 171.1
[M-H]- 271.13396 167.7
[M+NH4]+ 290.17506 181.0
[M+K]+ 311.10440 168.2
[M+H-H2O]+ 255.13850 156.2
[M+HCOO]- 317.13944 184.7
[M+CH3COO]- 331.15509 201.7
[M+Na-2H]- 293.11591 167.0
[M]+ 272.14069 168.7
[M]- 272.14179 168.7
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.