CID 84015

100173-36-2

Structural Information

Molecular Formula
C18H23Cl2N3O7
SMILES
C1COCCN1CCC(=O)OCC(C(C2=CC=C(C=C2)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
InChI
InChI=1S/C18H23Cl2N3O7/c19-17(20)18(26)21-14(16(25)12-1-3-13(4-2-12)23(27)28)11-30-15(24)5-6-22-7-9-29-10-8-22/h1-4,14,16-17,25H,5-11H2,(H,21,26)
InChIKey
HEXAGRVEIIBHSO-UHFFFAOYSA-N
Compound name
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 3-morpholin-4-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.0913 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.09858 198.5
[M+Na]+ 486.08052 197.3
[M-H]- 462.08402 200.5
[M+NH4]+ 481.12512 202.3
[M+K]+ 502.05446 191.9
[M+H-H2O]+ 446.08856 195.8
[M+HCOO]- 508.08950 203.0
[M+CH3COO]- 522.10515 221.8
[M+Na-2H]- 484.06597 197.8
[M]+ 463.09075 198.8
[M]- 463.09185 198.8
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.