CID 203862

Valerophenone, 5-(4-amino-2-methoxyphenoxy)-

Structural Information

Molecular Formula
C18H21NO3
SMILES
COC1=C(C=CC(=C1)N)OCCCCC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H21NO3/c1-21-18-13-15(19)10-11-17(18)22-12-6-5-9-16(20)14-7-3-2-4-8-14/h2-4,7-8,10-11,13H,5-6,9,12,19H2,1H3
InChIKey
XTLPAOIIEZQJDF-UHFFFAOYSA-N
Compound name
5-(4-amino-2-methoxyphenoxy)-1-phenylpentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.15213 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.159406 171.5
[M+Na]+ 322.141348 177.0
[M-H]- 298.144854 177.2
[M+NH4]+ 317.185953 185.8
[M+K]+ 338.115288 173.5
[M+H-H2O]+ 282.149390 162.8
[M+HCOO]- 344.150331 194.6
[M+CH3COO]- 358.165981 206.8
[M+Na-2H]- 320.126796 174.0
[M]+ 299.15158142 173.9
[M]- 299.15267858 173.9
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

patents stripe