CID 55199

Brn 6868381

Structural Information

Molecular Formula
C16H22N2O
SMILES
CCCN1CCO[C@@H]2[C@@H]1C[C@@H]3CNC4=CC=CC2=C34
InChI
InChI=1S/C16H22N2O/c1-2-6-18-7-8-19-16-12-4-3-5-13-15(12)11(10-17-13)9-14(16)18/h3-5,11,14,16-17H,2,6-10H2,1H3/t11-,14+,16+/m1/s1
InChIKey
OXOXQLCRBAXCQT-WPGHFRTFSA-N
Compound name
(2S,7S,9S)-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.17322 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.180496 161.0
[M+Na]+ 281.162438 166.7
[M-H]- 257.165944 161.7
[M+NH4]+ 276.207043 178.2
[M+K]+ 297.136378 162.1
[M+H-H2O]+ 241.170480 152.9
[M+HCOO]- 303.171421 171.2
[M+CH3COO]- 317.187071 170.5
[M+Na-2H]- 279.147886 164.6
[M]+ 258.17267142 157.2
[M]- 258.17376858 157.2
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.