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]+ 300.15941 171.5
[M+Na]+ 322.14135 177.0
[M-H]- 298.14485 177.2
[M+NH4]+ 317.18595 185.8
[M+K]+ 338.11529 173.5
[M+H-H2O]+ 282.14939 162.8
[M+HCOO]- 344.15033 194.6
[M+CH3COO]- 358.16598 206.8
[M+Na-2H]- 320.12680 174.0
[M]+ 299.15158 173.9
[M]- 299.15268 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