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

533
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 127.2
[M+Na]+ 188.99250 135.8
[M-H]- 164.99600 128.1
[M+NH4]+ 184.03710 148.8
[M+K]+ 204.96644 135.7
[M+H-H2O]+ 149.00054 124.1
[M+HCOO]- 211.00148 145.5
[M+CH3COO]- 225.01713 175.4
[M+Na-2H]- 186.97795 131.1
[M]+ 166.00273 132.5
[M]- 166.00383 132.5
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.