CID 13498305

4'-(3-(tert-butylamino)-2-hydroxypropoxy)-3'-(ethoxmethyl)acetophenone fumarate (2:1)

Structural Information

Molecular Formula
C18H29NO4
SMILES
CCOCC1=C(C=CC(=C1)C(=O)C)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C18H29NO4/c1-6-22-11-15-9-14(13(2)20)7-8-17(15)23-12-16(21)10-19-18(3,4)5/h7-9,16,19,21H,6,10-12H2,1-5H3
InChIKey
IEFBSRPZXVDVKT-UHFFFAOYSA-N
Compound name
1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(ethoxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.20966 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.21694 180.2
[M+Na]+ 346.19888 184.2
[M-H]- 322.20238 181.8
[M+NH4]+ 341.24348 193.7
[M+K]+ 362.17282 182.6
[M+H-H2O]+ 306.20692 173.4
[M+HCOO]- 368.20786 198.8
[M+CH3COO]- 382.22351 211.9
[M+Na-2H]- 344.18433 180.6
[M]+ 323.20911 184.8
[M]- 323.21021 184.8
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.