CID 207251

9-thioxanthenone, 3-methoxy-4-piperidinomethyl-, hydrochloride

Structural Information

Molecular Formula
C20H21NO2S
SMILES
COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3S2)CN4CCCCC4
InChI
InChI=1S/C20H21NO2S/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3
InChIKey
OVAFIUSXAIQSCI-UHFFFAOYSA-N
Compound name
3-methoxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

339.1293 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13658 176.6
[M+Na]+ 362.11852 185.1
[M-H]- 338.12202 183.3
[M+NH4]+ 357.16312 191.4
[M+K]+ 378.09246 178.8
[M+H-H2O]+ 322.12656 167.5
[M+HCOO]- 384.12750 189.8
[M+CH3COO]- 398.14315 187.0
[M+Na-2H]- 360.10397 180.6
[M]+ 339.12875 178.7
[M]- 339.12985 178.7
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