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

2380
References

32301
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.