CID 3052676

Brn 1813284

Structural Information

Molecular Formula
C7H9Cl3N2O4
SMILES
CC(=O)NC(=O)NC(C(Cl)(Cl)Cl)OC(=O)C
InChI
InChI=1S/C7H9Cl3N2O4/c1-3(13)11-6(15)12-5(7(8,9)10)16-4(2)14/h5H,1-2H3,(H2,11,12,13,15)
InChIKey
GEINSQDKPWCAAE-UHFFFAOYSA-N
Compound name
[1-(acetylcarbamoylamino)-2,2,2-trichloroethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.9628 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.97008 154.8
[M+Na]+ 312.95202 161.6
[M-H]- 288.95552 154.4
[M+NH4]+ 307.99662 171.2
[M+K]+ 328.92596 158.6
[M+H-H2O]+ 272.96006 153.2
[M+HCOO]- 334.96100 162.2
[M+CH3COO]- 348.97665 199.3
[M+Na-2H]- 310.93747 156.1
[M]+ 289.96225 158.3
[M]- 289.96335 158.3
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.