CID 120070

Dimethyl chloromalonate

Structural Information

Molecular Formula
C5H7ClO4
SMILES
COC(=O)C(C(=O)OC)Cl
InChI
InChI=1S/C5H7ClO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3
InChIKey
LNBQBURECUEBKZ-UHFFFAOYSA-N
Compound name
dimethyl 2-chloropropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

430
Patents

166.00328 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.01056 128.7
[M+Na]+ 188.99250 138.5
[M+NH4]+ 184.03710 135.4
[M+K]+ 204.96644 135.5
[M-H]- 164.99600 126.2
[M+Na-2H]- 186.97795 131.2
[M]+ 166.00273 129.3
[M]- 166.00383 129.3
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

patents stripe