CID 5493134

9-thioxanthen-9-one, 3-hydroxy-4-(morpholinomethyl)-, hydrochloride

Structural Information

Molecular Formula
C18H17NO3S
SMILES
C1COCCN1CC2=C(C=CC3=C2SC4=CC=CC=C4C3=O)O
InChI
InChI=1S/C18H17NO3S/c20-15-6-5-13-17(21)12-3-1-2-4-16(12)23-18(13)14(15)11-19-7-9-22-10-8-19/h1-6,20H,7-11H2
InChIKey
AYDIROVKHYVBND-UHFFFAOYSA-N
Compound name
3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.09293 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10021 170.5
[M+Na]+ 350.08215 179.7
[M-H]- 326.08565 177.0
[M+NH4]+ 345.12675 183.9
[M+K]+ 366.05609 174.7
[M+H-H2O]+ 310.09019 162.2
[M+HCOO]- 372.09113 182.5
[M+CH3COO]- 386.10678 181.3
[M+Na-2H]- 348.06760 176.0
[M]+ 327.09238 172.4
[M]- 327.09348 172.4
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.