CID 3827

Ketotifen

Structural Information

Molecular Formula
C19H19NOS
SMILES
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1
InChI
InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
InChIKey
ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Compound name
2-(1-methylpiperidin-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
8
Annotation Hits

1450
References

33504
Patents

309.11874 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12602 175.0
[M+Na]+ 332.10796 181.4
[M-H]- 308.11146 182.7
[M+NH4]+ 327.15256 191.9
[M+K]+ 348.08190 178.5
[M+H-H2O]+ 292.11600 169.2
[M+HCOO]- 354.11694 186.5
[M+CH3COO]- 368.13259 184.9
[M+Na-2H]- 330.09341 173.6
[M]+ 309.11819 170.1
[M]- 309.11929 170.1
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.