CID 10176764

Dianicline

Structural Information

Molecular Formula
C13H16N2O
SMILES
C1CN2CC[C@@]3(C2)[C@H]1OC4=C(C3)N=CC=C4
InChI
InChI=1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2/t12-,13+/m0/s1
InChIKey
SUPRUPHAEXPGPF-QWHCGFSZSA-N
Compound name
(1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

231
Patents

216.12627 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.13355 146.3
[M+Na]+ 239.11549 153.0
[M-H]- 215.11899 148.6
[M+NH4]+ 234.16009 167.4
[M+K]+ 255.08943 150.1
[M+H-H2O]+ 199.12353 137.7
[M+HCOO]- 261.12447 159.2
[M+CH3COO]- 275.14012 157.5
[M+Na-2H]- 237.10094 154.1
[M]+ 216.12572 142.8
[M]- 216.12682 142.8
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