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

5
Patents

221.14159 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 151.5
[M+Na]+ 244.13081 156.9
[M-H]- 220.13431 157.8
[M+NH4]+ 239.17541 168.6
[M+K]+ 260.10475 157.9
[M+H-H2O]+ 204.13885 144.3
[M+HCOO]- 266.13979 171.8
[M+CH3COO]- 280.15544 195.1
[M+Na-2H]- 242.11626 159.2
[M]+ 221.14104 153.6
[M]- 221.14214 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