CID 6912322

Tabernoschizine hydrochloride

Structural Information

Molecular Formula
C18H20N2
SMILES
C/C=C\1/CN2CC[C@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3
InChI
InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3-/t14-/m0/s1
InChIKey
LCVACABZTLIWCE-SUSILRQXSA-N
Compound name
(13R,14E)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

5
Patents

264.16266 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.16994 139.3
[M+Na]+ 287.15188 140.2
[M-H]- 263.15538 139.1
[M+NH4]+ 282.19648 140.0
[M+K]+ 303.12582 140.1
[M+H-H2O]+ 247.15992 137.9
[M+HCOO]- 309.16086 139.2
[M+CH3COO]- 323.17651 138.6
[M+Na-2H]- 285.13733 137.3
[M]+ 264.16211 139.0
[M]- 264.16321 139.0
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