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

48
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 199.1
[M+Na]+ 417.14547 206.3
[M-H]- 393.14897 203.0
[M+NH4]+ 412.19007 210.0
[M+K]+ 433.11941 202.9
[M+H-H2O]+ 377.15351 185.8
[M+HCOO]- 439.15445 206.1
[M+CH3COO]- 453.17010 223.7
[M+Na-2H]- 415.13092 200.3
[M]+ 394.15570 197.2
[M]- 394.15680 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