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]+ 341.222376 186.3
[M+Na]+ 363.204318 189.5
[M-H]- 339.207824 194.9
[M+NH4]+ 358.248923 197.7
[M+K]+ 379.178258 188.1
[M+H-H2O]+ 323.212360 176.4
[M+HCOO]- 385.213301 206.1
[M+CH3COO]- 399.228951 221.1
[M+Na-2H]- 361.189766 191.5
[M]+ 340.21455142 188.1
[M]- 340.21564858 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.