CID 86600

Ethyl 2,2-dichloropropionate

Structural Information

Molecular Formula
C5H8Cl2O2
SMILES
CCOC(=O)C(C)(Cl)Cl
InChI
InChI=1S/C5H8Cl2O2/c1-3-9-4(8)5(2,6)7/h3H2,1-2H3
InChIKey
TWJKBMRWJYYYFO-UHFFFAOYSA-N
Compound name
ethyl 2,2-dichloropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

169.99013 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.99741 129.1
[M+Na]+ 192.97935 138.5
[M-H]- 168.98285 129.5
[M+NH4]+ 188.02395 151.1
[M+K]+ 208.95329 135.8
[M+H-H2O]+ 152.98739 127.3
[M+HCOO]- 214.98833 142.0
[M+CH3COO]- 229.00398 176.5
[M+Na-2H]- 190.96480 135.2
[M]+ 169.98958 133.7
[M]- 169.99068 133.7
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.