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

41
Patents

394.15625 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.163526 199.1
[M+Na]+ 417.145468 206.3
[M-H]- 393.148974 203.0
[M+NH4]+ 412.190073 210.0
[M+K]+ 433.119408 202.9
[M+H-H2O]+ 377.153510 185.8
[M+HCOO]- 439.154451 206.1
[M+CH3COO]- 453.170101 223.7
[M+Na-2H]- 415.130916 200.3
[M]+ 394.15570142 197.2
[M]- 394.15679858 197.2
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