CID 16218274

174605-91-5

Structural Information

Molecular Formula
C20H28ClNO4
SMILES
CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C20H28ClNO4/c1-5-25-17(23)20(14-15-6-8-16(21)9-7-15)10-12-22(13-11-20)18(24)26-19(2,3)4/h6-9H,5,10-14H2,1-4H3
InChIKey
QTVIWIWJGWSTDC-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 4-O-ethyl 4-[(4-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

381.1707 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17798 189.3
[M+Na]+ 404.15992 194.3
[M-H]- 380.16342 193.7
[M+NH4]+ 399.20452 202.7
[M+K]+ 420.13386 191.0
[M+H-H2O]+ 364.16796 182.4
[M+HCOO]- 426.16890 199.4
[M+CH3COO]- 440.18455 215.0
[M+Na-2H]- 402.14537 189.9
[M]+ 381.17015 192.6
[M]- 381.17125 192.6
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