CID 4167

Metixene

Structural Information

Molecular Formula
C20H23NS
SMILES
CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24
InChI
InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3
InChIKey
MJFJKKXQDNNUJF-UHFFFAOYSA-N
Compound name
1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

52
References

3735
Patents

309.15512 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.16240 170.3
[M+Na]+ 332.14434 176.1
[M-H]- 308.14784 175.8
[M+NH4]+ 327.18894 186.1
[M+K]+ 348.11828 169.5
[M+H-H2O]+ 292.15238 161.4
[M+HCOO]- 354.15332 180.3
[M+CH3COO]- 368.16897 179.8
[M+Na-2H]- 330.12979 172.8
[M]+ 309.15457 167.2
[M]- 309.15567 167.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe