CID 57862

100447-54-9

Structural Information

Molecular Formula
C21H26N2O3
SMILES
CCN(CC)CCNC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3
InChI
InChI=1S/C21H26N2O3/c1-3-23(4-2)15-14-22-21(24)20-19(16-10-6-5-7-11-16)25-17-12-8-9-13-18(17)26-20/h5-13,19-20H,3-4,14-15H2,1-2H3,(H,22,24)/t19-,20+/m0/s1
InChIKey
BQKAIPBBWHMZKR-VQTJNVASSA-N
Compound name
(2S,3R)-N-[2-(diethylamino)ethyl]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.19434 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 188.4
[M+Na]+ 377.18356 200.3
[M+NH4]+ 372.22816 195.8
[M+K]+ 393.15750 193.2
[M-H]- 353.18706 196.5
[M+Na-2H]- 375.16901 194.0
[M]+ 354.19379 192.3
[M]- 354.19489 192.3
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.