CID 3053518

Pyrocatechol, 4-(2-(n-pentylphenethylamino)ethyl)-, hydrobromide

Structural Information

Molecular Formula
C21H29NO2
SMILES
CCCCCN(CCC1=CC=CC=C1)CCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C21H29NO2/c1-2-3-7-14-22(15-12-18-8-5-4-6-9-18)16-13-19-10-11-20(23)21(24)17-19/h4-6,8-11,17,23-24H,2-3,7,12-16H2,1H3
InChIKey
MTIMRRLPGGFEBA-UHFFFAOYSA-N
Compound name
4-[2-[pentyl(2-phenylethyl)amino]ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.21982 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.22710 182.6
[M+Na]+ 350.20904 186.2
[M-H]- 326.21254 186.9
[M+NH4]+ 345.25364 195.5
[M+K]+ 366.18298 181.5
[M+H-H2O]+ 310.21708 173.9
[M+HCOO]- 372.21802 203.5
[M+CH3COO]- 386.23367 212.5
[M+Na-2H]- 348.19449 184.1
[M]+ 327.21927 184.5
[M]- 327.22037 184.5
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.