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]+ 243.99266 147.7
[M+Na]+ 265.97460 159.8
[M-H]- 241.97810 151.0
[M+NH4]+ 261.01920 165.1
[M+K]+ 281.94854 154.3
[M+H-H2O]+ 225.98264 137.7
[M+HCOO]- 287.98358 158.8
[M+CH3COO]- 301.99923 201.6
[M+Na-2H]- 263.96005 150.4
[M]+ 242.98483 147.3
[M]- 242.98593 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.