CID 86677055

929302-00-1

Structural Information

Molecular Formula
C19H26N2O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2(CCN(CC2)C(=O)OC(C)(C)C)C#N
InChI
InChI=1S/C19H26N2O5S/c1-15-5-7-16(8-6-15)27(23,24)25-14-19(13-20)9-11-21(12-10-19)17(22)26-18(2,3)4/h5-8H,9-12,14H2,1-4H3
InChIKey
HKMFAEFQVYMUMS-UHFFFAOYSA-N
Compound name
tert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

394.15625 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16353 183.3
[M+Na]+ 417.14547 191.4
[M+NH4]+ 412.19007 185.8
[M+K]+ 433.11941 181.8
[M-H]- 393.14897 175.8
[M+Na-2H]- 415.13092 186.2
[M]+ 394.15570 181.9
[M]- 394.15680 181.9
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