CID 24711488

[1-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)ethyl](ethyl)amine hydrochloride

Structural Information

Molecular Formula
C13H19NO2
SMILES
CCNC(C)C1=CC2=C(C=C1)OCCCO2
InChI
InChI=1S/C13H19NO2/c1-3-14-10(2)11-5-6-12-13(9-11)16-8-4-7-15-12/h5-6,9-10,14H,3-4,7-8H2,1-2H3
InChIKey
QFJAEXOJFZSESN-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.14159 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.148866 147.1
[M+Na]+ 244.130808 150.6
[M-H]- 220.134314 153.2
[M+NH4]+ 239.175413 162.4
[M+K]+ 260.104748 154.9
[M+H-H2O]+ 204.138850 141.6
[M+HCOO]- 266.139791 165.4
[M+CH3COO]- 280.155441 193.6
[M+Na-2H]- 242.116256 154.1
[M]+ 221.14104142 144.3
[M]- 221.14213858 144.3
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.