CID 44149158

Einecs 302-501-2

Structural Information

Molecular Formula
C18H21NO3
SMILES
CC(C)N(CC1=CC=CC=C1)CC(=O)C2=CC(=CC(=C2)O)O
InChI
InChI=1S/C18H21NO3/c1-13(2)19(11-14-6-4-3-5-7-14)12-18(22)15-8-16(20)10-17(21)9-15/h3-10,13,20-21H,11-12H2,1-2H3
InChIKey
XOOKYWCWYHNNRW-UHFFFAOYSA-N
Compound name
2-[benzyl(propan-2-yl)amino]-1-(3,5-dihydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.15213 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 171.2
[M+Na]+ 322.14135 175.7
[M-H]- 298.14485 176.3
[M+NH4]+ 317.18595 184.9
[M+K]+ 338.11529 172.9
[M+H-H2O]+ 282.14939 163.2
[M+HCOO]- 344.15033 191.5
[M+CH3COO]- 358.16598 206.8
[M+Na-2H]- 320.12680 172.0
[M]+ 299.15158 171.6
[M]- 299.15268 171.6
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.