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]+ 328.227096 182.6
[M+Na]+ 350.209038 186.2
[M-H]- 326.212544 186.9
[M+NH4]+ 345.253643 195.5
[M+K]+ 366.182978 181.5
[M+H-H2O]+ 310.217080 173.9
[M+HCOO]- 372.218021 203.5
[M+CH3COO]- 386.233671 212.5
[M+Na-2H]- 348.194486 184.1
[M]+ 327.21927142 184.5
[M]- 327.22036858 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.