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

0
Patents

327.1293 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13658 179.3
[M+Na]+ 350.11852 185.5
[M-H]- 326.12202 185.7
[M+NH4]+ 345.16312 196.5
[M+K]+ 366.09246 182.9
[M+H-H2O]+ 310.12656 173.3
[M+HCOO]- 372.12750 189.2
[M+CH3COO]- 386.14315 188.5
[M+Na-2H]- 348.10397 179.0
[M]+ 327.12875 175.0
[M]- 327.12985 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