CID 2724514

Tert-butyl 4-chloro-3-oxobutyrate

Structural Information

Molecular Formula
C8H13ClO3
SMILES
CC(C)(C)OC(=O)CC(=O)CCl
InChI
InChI=1S/C8H13ClO3/c1-8(2,3)12-7(11)4-6(10)5-9/h4-5H2,1-3H3
InChIKey
DVOUIKQENBFPRS-UHFFFAOYSA-N
Compound name
tert-butyl 4-chloro-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

192.05533 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.06261 138.5
[M+Na]+ 215.04455 146.5
[M-H]- 191.04805 139.1
[M+NH4]+ 210.08915 159.2
[M+K]+ 231.01849 145.1
[M+H-H2O]+ 175.05259 135.5
[M+HCOO]- 237.05353 155.0
[M+CH3COO]- 251.06918 181.8
[M+Na-2H]- 213.03000 142.7
[M]+ 192.05478 143.5
[M]- 192.05588 143.5
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

No patent data available for this compound.