CID 11403922

Cyproheptadine n-oxide

Structural Information

Molecular Formula
C21H21NO
SMILES
C[N+]1(CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1)[O-]
InChI
InChI=1S/C21H21NO/c1-22(23)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
AIAORTASLOWFGX-UHFFFAOYSA-N
Compound name
1-methyl-1-oxido-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

303.16232 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.16960 175.7
[M+Na]+ 326.15154 180.9
[M-H]- 302.15504 181.7
[M+NH4]+ 321.19614 191.1
[M+K]+ 342.12548 172.7
[M+H-H2O]+ 286.15958 172.1
[M+HCOO]- 348.16052 190.3
[M+CH3COO]- 362.17617 197.0
[M+Na-2H]- 324.13699 181.7
[M]+ 303.16177 165.9
[M]- 303.16287 165.9
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