CID 18715159

5h-benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(1,2,3,6-tetrahydro-4-pyridinyl)-

Structural Information

Molecular Formula
C19H19ClN2
SMILES
C1CC2=C(C=CC(=C2)Cl)C(C3=C1C=CC=N3)C4=CCNCC4
InChI
InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-7,9,12,18,21H,3-4,8,10-11H2
InChIKey
ADSCCBORDDPTRQ-UHFFFAOYSA-N
Compound name
13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

310.1237 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13098 172.2
[M+Na]+ 333.11292 179.7
[M-H]- 309.11642 176.5
[M+NH4]+ 328.15752 185.6
[M+K]+ 349.08686 175.2
[M+H-H2O]+ 293.12096 163.4
[M+HCOO]- 355.12190 181.6
[M+CH3COO]- 369.13755 181.2
[M+Na-2H]- 331.09837 177.1
[M]+ 310.12315 166.0
[M]- 310.12425 166.0
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

patents stripe