CID 3053516

4-(2-(n-butylphenethylamino)ethyl)pyrocatechol hydrobromide

Structural Information

Molecular Formula
C20H27NO2
SMILES
CCCCN(CCC1=CC=CC=C1)CCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C20H27NO2/c1-2-3-13-21(14-11-17-7-5-4-6-8-17)15-12-18-9-10-19(22)20(23)16-18/h4-10,16,22-23H,2-3,11-15H2,1H3
InChIKey
PZZWEXJGFWHIDV-UHFFFAOYSA-N
Compound name
4-[2-[butyl(2-phenylethyl)amino]ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.2042 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.21148 178.1
[M+Na]+ 336.19342 182.2
[M-H]- 312.19692 182.6
[M+NH4]+ 331.23802 191.6
[M+K]+ 352.16736 177.6
[M+H-H2O]+ 296.20146 169.6
[M+HCOO]- 358.20240 199.4
[M+CH3COO]- 372.21805 209.6
[M+Na-2H]- 334.17887 180.1
[M]+ 313.20365 179.7
[M]- 313.20475 179.7
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.