CID 9951646

Trans-(-)-4-(4-fluorophenyl)-1-methyl-3-[(4-toluenesulfonyloxy)methyl]piperidine

Structural Information

Molecular Formula
C20H24FNO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CN(CC[C@H]2C3=CC=C(C=C3)F)C
InChI
InChI=1S/C20H24FNO3S/c1-15-3-9-19(10-4-15)26(23,24)25-14-17-13-22(2)12-11-20(17)16-5-7-18(21)8-6-16/h3-10,17,20H,11-14H2,1-2H3/t17-,20-/m0/s1
InChIKey
LYVSPZZHZZMALL-PXNSSMCTSA-N
Compound name
[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

377.1461 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.15338 188.0
[M+Na]+ 400.13532 194.6
[M-H]- 376.13882 194.5
[M+NH4]+ 395.17992 198.9
[M+K]+ 416.10926 189.0
[M+H-H2O]+ 360.14336 177.8
[M+HCOO]- 422.14430 199.4
[M+CH3COO]- 436.15995 215.6
[M+Na-2H]- 398.12077 187.4
[M]+ 377.14555 187.8
[M]- 377.14665 187.8
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