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
2
Annotation Hits

9
References

537
Patents

166.00328 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.010556 127.2
[M+Na]+ 188.992498 135.8
[M-H]- 164.996004 128.1
[M+NH4]+ 184.037103 148.8
[M+K]+ 204.966438 135.7
[M+H-H2O]+ 149.000540 124.1
[M+HCOO]- 211.001481 145.5
[M+CH3COO]- 225.017131 175.4
[M+Na-2H]- 186.977946 131.1
[M]+ 166.00273142 132.5
[M]- 166.00382858 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

literature stripe

Patent stripe

patents stripe