CID 3072648

8-cyano-11-(1-methyl-4-piperidylidene)-6,11-dihydro-5h-benzo(5,6)cyclohepta(1,2-b)pyridine

Structural Information

Molecular Formula
C21H21N3
SMILES
CN1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)C#N)CC1
InChI
InChI=1S/C21H21N3/c1-24-11-8-16(9-12-24)20-19-7-4-15(14-22)13-18(19)6-5-17-3-2-10-23-21(17)20/h2-4,7,10,13H,5-6,8-9,11-12H2,1H3
InChIKey
NHLNUGBMBZLQAN-UHFFFAOYSA-N
Compound name
2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

315.17355 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.18083 177.9
[M+Na]+ 338.16277 186.4
[M-H]- 314.16627 181.8
[M+NH4]+ 333.20737 189.3
[M+K]+ 354.13671 179.3
[M+H-H2O]+ 298.17081 162.9
[M+HCOO]- 360.17175 188.2
[M+CH3COO]- 374.18740 185.2
[M+Na-2H]- 336.14822 180.2
[M]+ 315.17300 165.8
[M]- 315.17410 165.8
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