CID 3053511

Phenethylamine, 3,4-dihydroxy-n-(p-nitrophenethyl)-n-propyl-, acetate

Structural Information

Molecular Formula
C19H24N2O4
SMILES
CCCN(CCC1=CC=C(C=C1)[N+](=O)[O-])CCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C19H24N2O4/c1-2-11-20(13-10-16-5-8-18(22)19(23)14-16)12-9-15-3-6-17(7-4-15)21(24)25/h3-8,14,22-23H,2,9-13H2,1H3
InChIKey
HROQLSZADUCAMO-UHFFFAOYSA-N
Compound name
4-[2-[2-(4-nitrophenyl)ethyl-propylamino]ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.1736 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.18088 182.4
[M+Na]+ 367.16282 194.7
[M+NH4]+ 362.20742 188.7
[M+K]+ 383.13676 190.4
[M-H]- 343.16632 187.4
[M+Na-2H]- 365.14827 188.6
[M]+ 344.17305 185.3
[M]- 344.17415 185.3
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.