CID 13498286

Acetophenone, 3'-(butoxymethyl)-4'-(2-hydroxy-3-(isopropylamino)propoxy)-, 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]+ 338.232576 185.5
[M+Na]+ 360.214518 188.3
[M-H]- 336.218024 186.6
[M+NH4]+ 355.259123 198.1
[M+K]+ 376.188458 186.4
[M+H-H2O]+ 320.222560 177.8
[M+HCOO]- 382.223501 204.2
[M+CH3COO]- 396.239151 216.0
[M+Na-2H]- 358.199966 183.1
[M]+ 337.22475142 190.3
[M]- 337.22584858 190.3
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.