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]+ 345.180876 182.4
[M+Na]+ 367.162818 185.8
[M-H]- 343.166324 187.2
[M+NH4]+ 362.207423 193.6
[M+K]+ 383.136758 178.1
[M+H-H2O]+ 327.170860 178.1
[M+HCOO]- 389.171801 204.8
[M+CH3COO]- 403.187451 209.0
[M+Na-2H]- 365.148266 185.6
[M]+ 344.17305142 182.6
[M]- 344.17414858 182.6
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.