CID 9878913

Tedatioxetine

Structural Information

Molecular Formula
C18H21NS
SMILES
CC1=CC=C(C=C1)SC2=CC=CC=C2C3CCNCC3
InChI
InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3
InChIKey
CVASBKDYSQKLSO-UHFFFAOYSA-N
Compound name
4-[2-(4-methylphenyl)sulfanylphenyl]piperidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

312
Patents

283.13947 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.14675 165.5
[M+Na]+ 306.12869 180.5
[M+NH4]+ 301.17329 175.8
[M+K]+ 322.10263 168.9
[M-H]- 282.13219 172.8
[M+Na-2H]- 304.11414 175.7
[M]+ 283.13892 170.4
[M]- 283.14002 170.4
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