CID 13718

Prosympal

Structural Information

Molecular Formula
C13H19NO2
SMILES
CCN(CC)CC1COC2=CC=CC=C2O1
InChI
InChI=1S/C13H19NO2/c1-3-14(4-2)9-11-10-15-12-7-5-6-8-13(12)16-11/h5-8,11H,3-4,9-10H2,1-2H3
InChIKey
BGWGNDUTMDMIKZ-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

221.14159 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.148866 151.5
[M+Na]+ 244.130808 156.9
[M-H]- 220.134314 157.8
[M+NH4]+ 239.175413 168.6
[M+K]+ 260.104748 157.9
[M+H-H2O]+ 204.138850 144.3
[M+HCOO]- 266.139791 171.8
[M+CH3COO]- 280.155441 195.1
[M+Na-2H]- 242.116256 159.2
[M]+ 221.14104142 153.6
[M]- 221.14213858 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe