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]+ 342.17000 182.4
[M+Na]+ 364.15194 187.1
[M-H]- 340.15544 188.5
[M+NH4]+ 359.19654 195.2
[M+K]+ 380.12588 184.1
[M+H-H2O]+ 324.15998 173.4
[M+HCOO]- 386.16092 205.0
[M+CH3COO]- 400.17657 214.2
[M+Na-2H]- 362.13739 183.8
[M]+ 341.16217 186.5
[M]- 341.16327 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.