CID 10998635

Diethyl 2-chloro-3-oxobutanedioate

Structural Information

Molecular Formula
C8H11ClO5
SMILES
CCOC(=O)C(C(=O)C(=O)OCC)Cl
InChI
InChI=1S/C8H11ClO5/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5H,3-4H2,1-2H3
InChIKey
JNQWFLVFHCCWPV-UHFFFAOYSA-N
Compound name
diethyl 2-chloro-3-oxobutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

222.0295 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03678 141.7
[M+Na]+ 245.01872 149.0
[M-H]- 221.02222 142.2
[M+NH4]+ 240.06332 160.8
[M+K]+ 260.99266 148.6
[M+H-H2O]+ 205.02676 138.0
[M+HCOO]- 267.02770 158.6
[M+CH3COO]- 281.04335 186.4
[M+Na-2H]- 243.00417 143.0
[M]+ 222.02895 148.3
[M]- 222.03005 148.3
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