CID 12274855

4-hydroxy ketotifen

Structural Information

Molecular Formula
C19H21NO2S
SMILES
CN1CCC(CC1)C2(C3=C(C(=O)CC4=CC=CC=C42)SC=C3)O
InChI
InChI=1S/C19H21NO2S/c1-20-9-6-14(7-10-20)19(22)15-5-3-2-4-13(15)12-17(21)18-16(19)8-11-23-18/h2-5,8,11,14,22H,6-7,9-10,12H2,1H3
InChIKey
LZPRFURMCOCGDP-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(1-methylpiperidin-4-yl)-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

1
Patents

327.1293 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.136576 179.3
[M+Na]+ 350.118518 185.5
[M-H]- 326.122024 185.7
[M+NH4]+ 345.163123 196.5
[M+K]+ 366.092458 182.9
[M+H-H2O]+ 310.126560 173.3
[M+HCOO]- 372.127501 189.2
[M+CH3COO]- 386.143151 188.5
[M+Na-2H]- 348.103966 179.0
[M]+ 327.12875142 175.0
[M]- 327.12984858 175.0
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

patents stripe