CID 107332

Methyl 2-chloroacetoacetate

Structural Information

Molecular Formula
C5H7ClO3
SMILES
CC(=O)C(C(=O)OC)Cl
InChI
InChI=1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3
InChIKey
GYQRIAVRKLRQKP-UHFFFAOYSA-N
Compound name
methyl 2-chloro-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

815
Patents

150.00838 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.01566 124.6
[M+Na]+ 172.99760 133.1
[M-H]- 149.00110 125.5
[M+NH4]+ 168.04220 146.7
[M+K]+ 188.97154 132.5
[M+H-H2O]+ 133.00564 121.6
[M+HCOO]- 195.00658 142.6
[M+CH3COO]- 209.02223 174.1
[M+Na-2H]- 170.98305 128.4
[M]+ 150.00783 128.4
[M]- 150.00893 128.4
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

patents stripe