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

79
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

literature stripe

Patent stripe

patents stripe