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 179.2
[M+Na]+ 336.19342 191.5
[M+NH4]+ 331.23802 186.7
[M+K]+ 352.16736 183.2
[M-H]- 312.19692 183.7
[M+Na-2H]- 334.17887 186.6
[M]+ 313.20365 182.2
[M]- 313.20475 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.