CID 12274874

Ketotifen n-oxide

Structural Information

Molecular Formula
C19H19NO2S
SMILES
C[N+]1(CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1)[O-]
InChI
InChI=1S/C19H19NO2S/c1-20(22)9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-23-19/h2-5,8,11H,6-7,9-10,12H2,1H3
InChIKey
FDAHLWKMNJCURA-UHFFFAOYSA-N
Compound name
2-(1-methyl-1-oxidopiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

325.11365 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.120926 180.4
[M+Na]+ 348.102868 185.8
[M-H]- 324.106374 186.6
[M+NH4]+ 343.147473 197.2
[M+K]+ 364.076808 177.8
[M+H-H2O]+ 308.110910 178.3
[M+HCOO]- 370.111851 190.5
[M+CH3COO]- 384.127501 197.0
[M+Na-2H]- 346.088316 181.3
[M]+ 325.11310142 172.3
[M]- 325.11419858 172.3
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