CID 13498284

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

Structural Information

Molecular Formula
C18H29NO4
SMILES
CC(C)NCC(COC1=C(C=C(C=C1)C(=O)C)COC(C)C)O
InChI
InChI=1S/C18H29NO4/c1-12(2)19-9-17(21)11-23-18-7-6-15(14(5)20)8-16(18)10-22-13(3)4/h6-8,12-13,17,19,21H,9-11H2,1-5H3
InChIKey
SJCMIKOLENLLHD-UHFFFAOYSA-N
Compound name
1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.20966 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.21694 180.9
[M+Na]+ 346.19888 183.9
[M-H]- 322.20238 182.3
[M+NH4]+ 341.24348 194.0
[M+K]+ 362.17282 182.8
[M+H-H2O]+ 306.20692 173.6
[M+HCOO]- 368.20786 199.0
[M+CH3COO]- 382.22351 214.0
[M+Na-2H]- 344.18433 177.9
[M]+ 323.20911 184.7
[M]- 323.21021 184.7
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.