CID 13426039

Tert-butyl 2-chloro-3-oxobutanoate

Structural Information

Molecular Formula
C8H13ClO3
SMILES
CC(=O)C(C(=O)OC(C)(C)C)Cl
InChI
InChI=1S/C8H13ClO3/c1-5(10)6(9)7(11)12-8(2,3)4/h6H,1-4H3
InChIKey
ZTHHPFWQCBJKDK-UHFFFAOYSA-N
Compound name
tert-butyl 2-chloro-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

192.05533 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.062606 137.4
[M+Na]+ 215.044548 145.2
[M-H]- 191.048054 138.2
[M+NH4]+ 210.089153 158.2
[M+K]+ 231.018488 144.3
[M+H-H2O]+ 175.052590 134.6
[M+HCOO]- 237.053531 153.0
[M+CH3COO]- 251.069181 182.7
[M+Na-2H]- 213.029996 140.5
[M]+ 192.05478142 141.9
[M]- 192.05587858 141.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe