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

33672
Patents

309.11874 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.126016 175.0
[M+Na]+ 332.107958 181.4
[M-H]- 308.111464 182.7
[M+NH4]+ 327.152563 191.9
[M+K]+ 348.081898 178.5
[M+H-H2O]+ 292.116000 169.2
[M+HCOO]- 354.116941 186.5
[M+CH3COO]- 368.132591 184.9
[M+Na-2H]- 330.093406 173.6
[M]+ 309.11819142 170.1
[M]- 309.11928858 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

literature stripe

Patent stripe

patents stripe