CID 283891

2-(2,2,2-trichloro-ethylidene)-malonic acid dimethyl ester

Structural Information

Molecular Formula
C7H7Cl3O4
SMILES
COC(=O)C(=CC(Cl)(Cl)Cl)C(=O)OC
InChI
InChI=1S/C7H7Cl3O4/c1-13-5(11)4(6(12)14-2)3-7(8,9)10/h3H,1-2H3
InChIKey
SQHWBKHYFKAPLO-UHFFFAOYSA-N
Compound name
dimethyl 2-(2,2,2-trichloroethylidene)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

259.94098 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.94826 144.0
[M+Na]+ 282.93020 152.9
[M-H]- 258.93370 143.8
[M+NH4]+ 277.97480 162.4
[M+K]+ 298.90414 149.3
[M+H-H2O]+ 242.93824 143.0
[M+HCOO]- 304.93918 150.3
[M+CH3COO]- 318.95483 189.6
[M+Na-2H]- 280.91565 146.4
[M]+ 259.94043 149.6
[M]- 259.94153 149.6
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