CID 2913

Cyproheptadine

Structural Information

Molecular Formula
C21H21N
SMILES
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1
InChI
InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
InChIKey
JJCFRYNCJDLXIK-UHFFFAOYSA-N
Compound name
1-methyl-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
8
Annotation Hits

2378
References

30410
Patents

287.1674 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.17468 169.4
[M+Na]+ 310.15662 175.1
[M-H]- 286.16012 176.6
[M+NH4]+ 305.20122 184.6
[M+K]+ 326.13056 171.8
[M+H-H2O]+ 270.16466 162.0
[M+HCOO]- 332.16560 185.2
[M+CH3COO]- 346.18125 179.3
[M+Na-2H]- 308.14207 173.9
[M]+ 287.16685 162.0
[M]- 287.16795 162.0
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