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
2
Annotation Hits

3
References

866
Patents

272.14124 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.148516 163.1
[M+Na]+ 295.130458 171.1
[M-H]- 271.133964 167.7
[M+NH4]+ 290.175063 181.0
[M+K]+ 311.104398 168.2
[M+H-H2O]+ 255.138500 156.2
[M+HCOO]- 317.139441 184.7
[M+CH3COO]- 331.155091 201.7
[M+Na-2H]- 293.115906 167.0
[M]+ 272.14069142 168.7
[M]- 272.14178858 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

literature stripe

Patent stripe

patents stripe