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

literature stripe

Patent stripe

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