CID 95406

Dimethyl 2,3-dichlorosuccinate

Structural Information

Molecular Formula
C6H8Cl2O4
SMILES
COC(=O)C(C(C(=O)OC)Cl)Cl
InChI
InChI=1S/C6H8Cl2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3
InChIKey
JBNBHRIGUASWJK-UHFFFAOYSA-N
Compound name
dimethyl 2,3-dichlorobutanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

43
Patents

213.97997 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.98725 135.3
[M+Na]+ 236.96919 143.6
[M-H]- 212.97269 135.7
[M+NH4]+ 232.01379 155.3
[M+K]+ 252.94313 142.0
[M+H-H2O]+ 196.97723 133.2
[M+HCOO]- 258.97817 147.5
[M+CH3COO]- 272.99382 184.1
[M+Na-2H]- 234.95464 137.1
[M]+ 213.97942 141.4
[M]- 213.98052 141.4
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

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