CID 3041203

53639-82-0

Structural Information

Molecular Formula
C21H27NO3S
SMILES
CS(=O)(=O)OC(CCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H27NO3S/c1-26(23,24)25-21(19-11-5-2-6-12-19,20-13-7-3-8-14-20)15-18-22-16-9-4-10-17-22/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3
InChIKey
CNGZDVMAVFKQNH-UHFFFAOYSA-N
Compound name
(1,1-diphenyl-3-piperidin-1-ylpropyl) methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

373.17117 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.17845 189.5
[M+Na]+ 396.16039 192.5
[M-H]- 372.16389 195.9
[M+NH4]+ 391.20499 199.5
[M+K]+ 412.13433 187.6
[M+H-H2O]+ 356.16843 179.9
[M+HCOO]- 418.16937 200.2
[M+CH3COO]- 432.18502 211.6
[M+Na-2H]- 394.14584 192.7
[M]+ 373.17062 188.5
[M]- 373.17172 188.5
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