CID 5493093

3-hydroxy-4-piperidinomethylthioxanthone hydrochloride

Structural Information

Molecular Formula
C19H19NO2S
SMILES
C1CCN(CC1)CC2=C(C=CC3=C2SC4=CC=CC=C4C3=O)O
InChI
InChI=1S/C19H19NO2S/c21-16-9-8-14-18(22)13-6-2-3-7-17(13)23-19(14)15(16)12-20-10-4-1-5-11-20/h2-3,6-9,21H,1,4-5,10-12H2
InChIKey
BSWNJDWETQGEFN-UHFFFAOYSA-N
Compound name
3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

325.11365 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.12093 171.6
[M+Na]+ 348.10287 180.3
[M-H]- 324.10637 177.1
[M+NH4]+ 343.14747 186.3
[M+K]+ 364.07681 173.3
[M+H-H2O]+ 308.11091 163.3
[M+HCOO]- 370.11185 183.8
[M+CH3COO]- 384.12750 181.9
[M+Na-2H]- 346.08832 175.9
[M]+ 325.11310 171.8
[M]- 325.11420 171.8
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