CID 3014196

1-(3,5-dihydroxyphenyl)-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethan-1-one hydrobromide

Structural Information

Molecular Formula
C17H19NO4
SMILES
CC(CC1=CC=C(C=C1)O)NCC(=O)C2=CC(=CC(=C2)O)O
InChI
InChI=1S/C17H19NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,18-21H,6,10H2,1H3
InChIKey
IFNGKZSCMSNIPZ-UHFFFAOYSA-N
Compound name
1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

301.1314 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.138676 169.8
[M+Na]+ 324.120618 174.9
[M-H]- 300.124124 172.5
[M+NH4]+ 319.165223 182.2
[M+K]+ 340.094558 170.8
[M+H-H2O]+ 284.128660 162.3
[M+HCOO]- 346.129601 188.5
[M+CH3COO]- 360.145251 201.8
[M+Na-2H]- 322.106066 170.7
[M]+ 301.13085142 168.6
[M]- 301.13194858 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.