CID 79846

5781-53-3

Structural Information

Molecular Formula
C3H3ClO3
SMILES
COC(=O)C(=O)Cl
InChI
InChI=1S/C3H3ClO3/c1-7-3(6)2(4)5/h1H3
InChIKey
ZXUQEPZWVQIOJE-UHFFFAOYSA-N
Compound name
methyl 2-chloro-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6351
Patents

121.97707 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.98435 115.5
[M+Na]+ 144.96629 125.0
[M-H]- 120.96979 116.5
[M+NH4]+ 140.01089 138.7
[M+K]+ 160.94023 124.5
[M+H-H2O]+ 104.97433 112.7
[M+HCOO]- 166.97527 135.1
[M+CH3COO]- 180.99092 167.2
[M+Na-2H]- 142.95174 121.6
[M]+ 121.97652 119.1
[M]- 121.97762 119.1
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