CID 3053251

4-(1,1-dimethylethyl)-1-(9h-thioxanthen-9-ylmethyl)-4-piperidinol hydrochloride

Structural Information

Molecular Formula
C23H29NOS
SMILES
CC(C)(C)C1(CCN(CC1)CC2C3=CC=CC=C3SC4=CC=CC=C24)O
InChI
InChI=1S/C23H29NOS/c1-22(2,3)23(25)12-14-24(15-13-23)16-19-17-8-4-6-10-20(17)26-21-11-7-5-9-18(19)21/h4-11,19,25H,12-16H2,1-3H3
InChIKey
KOLVUYCISGFJKK-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

367.197 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.20428 189.3
[M+Na]+ 390.18622 194.5
[M-H]- 366.18972 193.3
[M+NH4]+ 385.23082 204.1
[M+K]+ 406.16016 188.0
[M+H-H2O]+ 350.19426 180.8
[M+HCOO]- 412.19520 195.3
[M+CH3COO]- 426.21085 197.1
[M+Na-2H]- 388.17167 192.3
[M]+ 367.19645 186.7
[M]- 367.19755 186.7
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