CID 84016

102232-97-3

Structural Information

Molecular Formula
C19H25Cl2N3O6
SMILES
C1CCN(CC1)CCC(=O)OCC(C(C2=CC=C(C=C2)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
InChI
InChI=1S/C19H25Cl2N3O6/c20-18(21)19(27)22-15(17(26)13-4-6-14(7-5-13)24(28)29)12-30-16(25)8-11-23-9-2-1-3-10-23/h4-7,15,17-18,26H,1-3,8-12H2,(H,22,27)
InChIKey
PKSUYUCFTPZGBI-UHFFFAOYSA-N
Compound name
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 3-piperidin-1-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.11203 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.11931 198.8
[M+Na]+ 484.10125 197.4
[M-H]- 460.10475 199.9
[M+NH4]+ 479.14585 204.1
[M+K]+ 500.07519 190.3
[M+H-H2O]+ 444.10929 196.3
[M+HCOO]- 506.11023 203.7
[M+CH3COO]- 520.12588 222.1
[M+Na-2H]- 482.08670 196.7
[M]+ 461.11148 197.5
[M]- 461.11258 197.5
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

No patent data available for this compound.