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]+ 340.136576 176.6
[M+Na]+ 362.118518 185.1
[M-H]- 338.122024 183.3
[M+NH4]+ 357.163123 191.4
[M+K]+ 378.092458 178.8
[M+H-H2O]+ 322.126560 167.5
[M+HCOO]- 384.127501 189.8
[M+CH3COO]- 398.143151 187.0
[M+Na-2H]- 360.103966 180.6
[M]+ 339.12875142 178.7
[M]- 339.12984858 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