CID 169067

Propanedioic acid, dichloro-, dimethyl ester

Structural Information

Molecular Formula
C5H6Cl2O4
SMILES
COC(=O)C(C(=O)OC)(Cl)Cl
InChI
InChI=1S/C5H6Cl2O4/c1-10-3(8)5(6,7)4(9)11-2/h1-2H3
InChIKey
IELVZWLJMUPAEK-UHFFFAOYSA-N
Compound name
dimethyl 2,2-dichloropropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

199.96431 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.97159 131.5
[M+Na]+ 222.95353 141.0
[M-H]- 198.95703 132.2
[M+NH4]+ 217.99813 152.2
[M+K]+ 238.92747 139.2
[M+H-H2O]+ 182.96157 129.7
[M+HCOO]- 244.96251 144.3
[M+CH3COO]- 258.97816 179.6
[M+Na-2H]- 220.93898 136.8
[M]+ 199.96376 137.7
[M]- 199.96486 137.7
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

patents stripe