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

6
Patents

325.11365 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.12093 180.4
[M+Na]+ 348.10287 185.8
[M-H]- 324.10637 186.6
[M+NH4]+ 343.14747 197.2
[M+K]+ 364.07681 177.8
[M+H-H2O]+ 308.11091 178.3
[M+HCOO]- 370.11185 190.5
[M+CH3COO]- 384.12750 197.0
[M+Na-2H]- 346.08832 181.3
[M]+ 325.11310 172.3
[M]- 325.11420 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