CID 3053491

Pyrocatechol, 4-(2-(phenethylamino)ethyl)-, diacetate, hydrobromide

Structural Information

Molecular Formula
C20H23NO4
SMILES
CC(=O)OC1=C(C=C(C=C1)CCNCCC2=CC=CC=C2)OC(=O)C
InChI
InChI=1S/C20H23NO4/c1-15(22)24-19-9-8-18(14-20(19)25-16(2)23)11-13-21-12-10-17-6-4-3-5-7-17/h3-9,14,21H,10-13H2,1-2H3
InChIKey
WJXXHJUXSLENMO-UHFFFAOYSA-N
Compound name
[2-acetyloxy-4-[2-(2-phenylethylamino)ethyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.16272 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.169996 182.4
[M+Na]+ 364.151938 187.1
[M-H]- 340.155444 188.5
[M+NH4]+ 359.196543 195.2
[M+K]+ 380.125878 184.1
[M+H-H2O]+ 324.159980 173.4
[M+HCOO]- 386.160921 205.0
[M+CH3COO]- 400.176571 214.2
[M+Na-2H]- 362.137386 183.8
[M]+ 341.16217142 186.5
[M]- 341.16326858 186.5
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.