CID 13498286

3'-(butoxymethyl)-4'-(2-hydroxy-3-(isopropylamino)propoxy)acetophenone fumarate (2:1)

Structural Information

Molecular Formula
C19H31NO4
SMILES
CCCCOCC1=C(C=CC(=C1)C(=O)C)OCC(CNC(C)C)O
InChI
InChI=1S/C19H31NO4/c1-5-6-9-23-12-17-10-16(15(4)21)7-8-19(17)24-13-18(22)11-20-14(2)3/h7-8,10,14,18,20,22H,5-6,9,11-13H2,1-4H3
InChIKey
MWEOPXZXJFRIAV-UHFFFAOYSA-N
Compound name
1-[3-(butoxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.2253 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.23258 184.5
[M+Na]+ 360.21452 192.4
[M+NH4]+ 355.25912 189.1
[M+K]+ 376.18846 187.6
[M-H]- 336.21802 184.3
[M+Na-2H]- 358.19997 186.2
[M]+ 337.22475 185.2
[M]- 337.22585 185.2
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

No patent data available for this compound.