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

485
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

literature stripe

Patent stripe

patents stripe