CID 12178215

Methyl 2-cyano-2-(3,4-dichlorophenyl)acetate

Structural Information

Molecular Formula
C10H7Cl2NO2
SMILES
COC(=O)C(C#N)C1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C10H7Cl2NO2/c1-15-10(14)7(5-13)6-2-3-8(11)9(12)4-6/h2-4,7H,1H3
InChIKey
XURZHUOKWKYITK-UHFFFAOYSA-N
Compound name
methyl 2-cyano-2-(3,4-dichlorophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.98538 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.992656 147.7
[M+Na]+ 265.974598 159.8
[M-H]- 241.978104 151.0
[M+NH4]+ 261.019203 165.1
[M+K]+ 281.948538 154.3
[M+H-H2O]+ 225.982640 137.7
[M+HCOO]- 287.983581 158.8
[M+CH3COO]- 301.999231 201.6
[M+Na-2H]- 263.960046 150.4
[M]+ 242.98483142 147.3
[M]- 242.98592858 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.