CID 3061349

Brn 4504787

Structural Information

Molecular Formula
C17H25NO4
SMILES
CCC(=O)C1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C
InChI
InChI=1S/C17H25NO4/c1-5-16(21)13-6-7-17(15(8-13)12(4)19)22-10-14(20)9-18-11(2)3/h6-8,11,14,18,20H,5,9-10H2,1-4H3
InChIKey
BPNMDAGQHFRKMB-UHFFFAOYSA-N
Compound name
1-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.17834 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.18562 174.8
[M+Na]+ 330.16756 178.5
[M-H]- 306.17106 176.3
[M+NH4]+ 325.21216 188.4
[M+K]+ 346.14150 177.0
[M+H-H2O]+ 290.17560 167.7
[M+HCOO]- 352.17654 193.4
[M+CH3COO]- 366.19219 210.2
[M+Na-2H]- 328.15301 172.3
[M]+ 307.17779 177.5
[M]- 307.17889 177.5
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.