CID 49869550

Rs9w0rr7an

Structural Information

Molecular Formula
C18H21NO3
SMILES
CC(C)COC1=CC(=C(C=C1)C(=O)CCC2=CC=CC=N2)O
InChI
InChI=1S/C18H21NO3/c1-13(2)12-22-15-7-8-16(18(21)11-15)17(20)9-6-14-5-3-4-10-19-14/h3-5,7-8,10-11,13,21H,6,9,12H2,1-2H3
InChIKey
ANKJXSOMEJINDX-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-pyridin-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

95
Patents

299.15213 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 171.4
[M+Na]+ 322.14135 177.1
[M-H]- 298.14485 175.0
[M+NH4]+ 317.18595 184.2
[M+K]+ 338.11529 173.4
[M+H-H2O]+ 282.14939 162.7
[M+HCOO]- 344.15033 190.4
[M+CH3COO]- 358.16598 203.4
[M+Na-2H]- 320.12680 173.1
[M]+ 299.15158 173.6
[M]- 299.15268 173.6
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