CID 54573

80428-17-7

Structural Information

Molecular Formula
C21H28N2O2
SMILES
CCN(CC)CCNC[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3
InChI
InChI=1S/C21H28N2O2/c1-3-23(4-2)15-14-22-16-20-21(17-10-6-5-7-11-17)25-19-13-9-8-12-18(19)24-20/h5-13,20-22H,3-4,14-16H2,1-2H3/t20-,21-/m0/s1
InChIKey
KLAXCDOZACRKAK-SFTDATJTSA-N
Compound name
N',N'-diethyl-N-[[(2S,3S)-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.2151 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.22238 186.3
[M+Na]+ 363.20432 189.5
[M-H]- 339.20782 194.9
[M+NH4]+ 358.24892 197.7
[M+K]+ 379.17826 188.1
[M+H-H2O]+ 323.21236 176.4
[M+HCOO]- 385.21330 206.1
[M+CH3COO]- 399.22895 221.1
[M+Na-2H]- 361.18977 191.5
[M]+ 340.21455 188.1
[M]- 340.21565 188.1
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.