CID 159718

4331-45-7

Structural Information

Molecular Formula
C20H19N
SMILES
C1CNCCC1=C2C3=CC=CC=C3C=CC4=CC=CC=C42
InChI
InChI=1S/C20H19N/c1-3-7-18-15(5-1)9-10-16-6-2-4-8-19(16)20(18)17-11-13-21-14-12-17/h1-10,21H,11-14H2
InChIKey
INPJSDMJYRCDGA-UHFFFAOYSA-N
Compound name
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

168
Patents

273.15176 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.15904 164.9
[M+Na]+ 296.14098 169.8
[M-H]- 272.14448 170.6
[M+NH4]+ 291.18558 179.7
[M+K]+ 312.11492 165.8
[M+H-H2O]+ 256.14902 157.9
[M+HCOO]- 318.14996 179.6
[M+CH3COO]- 332.16561 174.2
[M+Na-2H]- 294.12643 170.3
[M]+ 273.15121 155.2
[M]- 273.15231 155.2
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