CID 128577

Acetophenone, 4'-(2-hydroxy-3-(isopropylamino)propoxy)-3'-(propoxymethyl)-, fumarate (2:1)

Structural Information

Molecular Formula
C18H29NO4
SMILES
CCCOCC1=C(C=CC(=C1)C(=O)C)OCC(CNC(C)C)O
InChI
InChI=1S/C18H29NO4/c1-5-8-22-11-16-9-15(14(4)20)6-7-18(16)23-12-17(21)10-19-13(2)3/h6-7,9,13,17,19,21H,5,8,10-12H2,1-4H3
InChIKey
XFLILAJQDVNDTB-UHFFFAOYSA-N
Compound name
1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

323.20966 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.216936 181.0
[M+Na]+ 346.198878 184.2
[M-H]- 322.202384 182.2
[M+NH4]+ 341.243483 194.1
[M+K]+ 362.172818 182.5
[M+H-H2O]+ 306.206920 173.4
[M+HCOO]- 368.207861 200.0
[M+CH3COO]- 382.223511 213.0
[M+Na-2H]- 344.184326 179.1
[M]+ 323.20911142 185.4
[M]- 323.21020858 185.4
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