CID 24125

7500-71-2

Structural Information

Molecular Formula
C8H12Cl3NO4
SMILES
CCOC(=O)C(C(C(Cl)(Cl)Cl)NO)C(=O)C
InChI
InChI=1S/C8H12Cl3NO4/c1-3-16-7(14)5(4(2)13)6(12-15)8(9,10)11/h5-6,12,15H,3H2,1-2H3
InChIKey
CRLPWIDAZYJYNA-UHFFFAOYSA-N
Compound name
ethyl 2-acetyl-4,4,4-trichloro-3-(hydroxyamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.9832 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.99048 153.8
[M+Na]+ 313.97242 160.2
[M-H]- 289.97592 151.9
[M+NH4]+ 309.01702 169.7
[M+K]+ 329.94636 156.7
[M+H-H2O]+ 273.98046 152.6
[M+HCOO]- 335.98140 158.3
[M+CH3COO]- 349.99705 197.7
[M+Na-2H]- 311.95787 154.2
[M]+ 290.98265 157.5
[M]- 290.98375 157.5
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.