CID 9904236

Norketotifen

Structural Information

Molecular Formula
C18H17NOS
SMILES
C1CNCCC1=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3
InChI
InChI=1S/C18H17NOS/c20-16-11-13-3-1-2-4-14(13)17(12-5-8-19-9-6-12)15-7-10-21-18(15)16/h1-4,7,10,19H,5-6,8-9,11H2
InChIKey
IYSYPCSSDZBWHN-UHFFFAOYSA-N
Compound name
2-piperidin-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
4
Annotation Hits

5
References

403
Patents

295.1031 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11038 170.8
[M+Na]+ 318.09232 176.4
[M-H]- 294.09582 177.0
[M+NH4]+ 313.13692 187.3
[M+K]+ 334.06626 172.9
[M+H-H2O]+ 278.10036 165.2
[M+HCOO]- 340.10130 181.3
[M+CH3COO]- 354.11695 180.1
[M+Na-2H]- 316.07777 170.2
[M]+ 295.10255 163.5
[M]- 295.10365 163.5
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.